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

• ChemBase编号: 720401
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H28N4O4/c1-18-24(15-32-29(35)19-6-8-26-27(12-19)37-17-36-26)22-10-11-33(16-21(22)14-30-18)28(34)9-7-20-13-31-25-5-3-2-4-23(20)25/h2-6,8,12-14,31H,7,9-11,15-17H2,1H3,(H,32,35)
• InChIKey: XXTRYUONEZLMLG-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.723997
• LogD (pH = 7.4): 2.8921432
• Log P: 2.8948166
• 摩尔折射率: 139.3801 cm^3
• 极化性: 54.23653 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -6.29
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6