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

• ChemBase编号: 318202
• 分子式: C24H22ClN3O2S
• 平均质量: 451.96838
• 单一同位素质量: 451.11212564
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C24H22ClN3O2S/c1-16-22(13-27-24(30)18-9-11-31-15-18)21-8-10-28(14-19(21)12-26-16)23(29)7-4-17-2-5-20(25)6-3-17/h2-7,9,11-12,15H,8,10,13-14H2,1H3,(H,27,30)/b7-4+
• InChIKey: ZARRALXTPQMVQY-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)thiophene-3-carboxamide
• 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)thiophene-3-carboxamide
• 别名: N-({7-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.467035
• LogD (pH = 7.4): 3.6351583
• Log P: 3.6378312
• 摩尔折射率: 125.5306 cm^3
• 极化性: 46.94467 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5