N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 693056
• 分子式: C24H24ClN5O2
• 平均质量: 449.93266
• 单一同位素质量: 449.16185271
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN5O2/c1-17-22(13-28-23(31)15-29-11-9-26-16-29)21-8-10-30(14-19(21)12-27-17)24(32)7-4-18-2-5-20(25)6-3-18/h2-7,9,11-12,16H,8,10,13-15H2,1H3,(H,28,31)/b7-4+
• InChIKey: JQLSWVCKWBCHNI-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(imidazol-1-yl)acetamide
• 别名: N-({7-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.778947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0883642
• LogD (pH = 7.4): 1.7209384
• Log P: 1.7829957
• 摩尔折射率: 125.1047 cm^3
• 极化性: 47.15247 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.06
• LOG S: -5.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6