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

• ChemBase编号: 678810
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)c1ccccc1
• InChI: InChI=1S/C27H29N3O3S/c1-18-23(16-29-26(31)22-11-7-8-12-24(22)34-3)21-13-14-30(17-20(21)15-28-18)27(32)25(33-2)19-9-5-4-6-10-19/h4-12,15,25H,13-14,16-17H2,1-3H3,(H,29,31)
• InChIKey: CZHRFBDAAVVYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({7-[methoxy(phenyl)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: 14.358019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1136217
• LogD (pH = 7.4): 3.2817643
• Log P: 3.2844377
• 摩尔折射率: 136.774 cm^3
• 极化性: 52.150196 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5