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

• ChemBase编号: 649515
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c2c(CN(Cc3c(ccc(c3)OC)OC)CC2)cnc1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)OC
• InChI: InChI=1S/C27H31N3O3S/c1-18-24(15-29-27(31)23-7-5-6-8-26(23)34-4)22-11-12-30(17-20(22)14-28-18)16-19-13-21(32-2)9-10-25(19)33-3/h5-10,13-14H,11-12,15-17H2,1-4H3,(H,29,31)
• InChIKey: ZEKNXZCISBVNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,5-dimethoxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[(2,5-dimethoxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(2,5-dimethoxybenzyl)-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: 14.373383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2441907
• LogD (pH = 7.4): 3.5757914
• Log P: 3.704366
• 摩尔折射率: 139.2305 cm^3
• 极化性: 53.054745 Å^3
• 极化表面积: 63.69 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: 3.59
• LOG S: -5.14
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5