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

• ChemBase编号: 791932
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C30H30N4O3/c1-21-27(19-32-28(35)14-9-22-6-3-2-4-7-22)26-15-17-33(20-24(26)18-31-21)30(37)23-10-12-25(13-11-23)34-16-5-8-29(34)36/h2-4,6-7,9-14,18H,5,8,15-17,19-20H2,1H3,(H,32,35)/b14-9+
• InChIKey: BEJJEKPLYAZEME-NTEUORMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.411328
• LogD (pH = 7.4): 2.579451
• Log P: 2.582124
• 摩尔折射率: 144.4942 cm^3
• 极化性: 54.238052 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -7.18
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6