(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 408286
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H30FN3O2/c1-21-26(19-32-28(34)15-14-23-11-5-6-12-27(23)30)25-16-17-33(20-24(25)18-31-21)29(35)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14-15,18H,7,10,13,16-17,19-20H2,1H3,(H,32,34)/b15-14+
• InChIKey: OZLDCCUXKQAGMH-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.722209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0945287
• LogD (pH = 7.4): 4.262676
• Log P: 4.2653494
• 摩尔折射率: 137.0898 cm^3
• 极化性: 51.799667 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8