N-{[7-(1H-indole-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 478246
• 分子式: C27H26N4O2S
• 平均质量: 470.58594
• 单一同位素质量: 470.17764709
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C27H26N4O2S/c1-17-23(15-30-26(32)22-5-3-4-6-25(22)34-2)21-10-12-31(16-20(21)14-29-17)27(33)19-8-7-18-9-11-28-24(18)13-19/h3-9,11,13-14,28H,10,12,15-16H2,1-2H3,(H,30,32)
• InChIKey: OEFDWNFIASKXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indole-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(1H-indole-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(1H-indol-6-ylcarbonyl)-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: 14.278082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.304271
• LogD (pH = 7.4): 3.4723933
• Log P: 3.4750662
• 摩尔折射率: 137.7197 cm^3
• 极化性: 52.777992 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -7.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4