7-bromo-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-N-(2-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase编号: 155188
• 分子式: C26H27BrN2O8
• 平均质量: 575.40518
• 单一同位素质量: 574.09507783
• SMILES: CC(=O)NC1C(C(C(OC1Oc1cc2ccc(cc2cc1C(=O)Nc1ccccc1OC)Br)CO)O)O
• Canonical SMILES: OCC1OC(Oc2cc3ccc(cc3cc2C(=O)Nc2ccccc2OC)Br)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)
• InChIKey: DMLKUPXKUQREOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC传统名: 7-bromo-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• 别名: 2-Naphthalenecarboxamide, 3-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-7-bromo-N-(2-methoxyphenyl)-; Naphthol AS-BI 2-acetamido-2-deoxy-β-D-glucopyranoside; Naphthol AS-BI N-acetyl-β-D-glucosaminide

登记号

• CAS号: 3395-37-7
• MDL号: MFCD00076131
• PubChem SID: 24897360; 162249326
• PubChem CID: 4109091

理论计算性质

• Acid pKa: 10.704825
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.8060174
• LogD (pH = 7.4): 1.8058168
• Log P: 1.8060201
• 摩尔折射率: 137.3543 cm^3
• 极化性: 54.250305 Å^3
• 极化表面积: 146.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C26H27BrN2O8