N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxybenzamide

• ChemBase编号: 222895
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2c(OC)cccc2)c3)c(c(cn1C)C(=O)N1CCOCC1)O
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H27N5O5/c1-29-15-18(26(34)31-10-12-36-13-11-31)23(32)22(29)24-28-19-14-16(8-9-20(19)30(24)2)27-25(33)17-6-4-5-7-21(17)35-3/h4-9,14-15,32H,10-13H2,1-3H3,(H,27,33)
• InChIKey: BJKGAJDNTMKNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxybenzamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxybenzamide

登记号

• PubChem SID: 164278805
• PubChem CID: 45490552

理论计算性质

• Acid pKa: 7.427036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.051431
• LogD (pH = 7.4): 2.8115706
• Log P: 3.091652
• 摩尔折射率: 146.4237 cm^3
• 极化性: 52.03957 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds