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

• ChemBase编号: 390018
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)Cc2c(OC)cccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-23(16-29-27(32)22-9-5-7-11-25(22)34-3)21-12-13-30(17-20(21)15-28-18)26(31)14-19-8-4-6-10-24(19)33-2/h4-11,15H,12-14,16-17H2,1-3H3,(H,29,32)
• InChIKey: SDWFCHLREMQOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenyl)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-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(2-methoxyphenyl)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: 14.35802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0279791
• LogD (pH = 7.4): 3.196125
• Log P: 3.1987984
• 摩尔折射率: 137.1478 cm^3
• 极化性: 52.137783 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: 3.86
• LOG S: -6.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5