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

• ChemBase编号: 444962
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N4O2S/c1-19-25(17-32-29(35)24-8-4-6-10-27(24)36-2)22-13-14-33(18-21(22)16-30-19)28(34)12-11-20-15-31-26-9-5-3-7-23(20)26/h3-10,15-16,31H,11-14,17-18H2,1-2H3,(H,32,35)
• InChIKey: MHRSJIJLPHQYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[3-(1H-indol-3-yl)propanoyl]-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: 14.351302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7289808
• LogD (pH = 7.4): 3.897127
• Log P: 3.8998003
• 摩尔折射率: 146.3721 cm^3
• 极化性: 56.683002 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -7.35
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6