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

• ChemBase编号: 575580
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C30H30N4O2/c1-21-27(19-33-29(35)13-11-22-7-3-2-4-8-22)25-15-16-34(20-24(25)18-31-21)30(36)14-12-23-17-32-28-10-6-5-9-26(23)28/h2-11,13,17-18,32H,12,14-16,19-20H2,1H3,(H,33,35)/b13-11+
• InChIKey: BTKBVSIFYQESES-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• 别名: (2E)-N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.311787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6060202
• LogD (pH = 7.4): 3.7741673
• Log P: 3.7768407
• 摩尔折射率: 143.3589 cm^3
• 极化性: 55.54922 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: 3.11
• LOG S: -7.5
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7