N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 539254
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H29N3O4S/c1-18-22(15-29-27(32)21-8-4-7-11-25(21)35-3)20-12-13-30(16-19(20)14-28-18)26(31)17-34-24-10-6-5-9-23(24)33-2/h4-11,14H,12-13,15-17H2,1-3H3,(H,29,32)
• InChIKey: KWZJRFOFFXKQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.35514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7105455
• LogD (pH = 7.4): 2.8786888
• Log P: 2.8813622
• 摩尔折射率: 138.388 cm^3
• 极化性: 52.82221 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.54
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6