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

• ChemBase编号: 329620
• 分子式: C24H21F2N3O2S
• 平均质量: 453.5042464
• 单一同位素质量: 453.13225437
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)F)F)/C=C/c1cccs1
• InChI: InChI=1S/C24H21F2N3O2S/c1-15-20(13-28-23(30)7-5-18-3-2-10-32-18)19-8-9-29(14-17(19)12-27-15)24(31)16-4-6-21(25)22(26)11-16/h2-7,10-12H,8-9,13-14H2,1H3,(H,28,30)/b7-5+
• InChIKey: ZKVJHSSTLCPCHC-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.280834
• LogD (pH = 7.4): 3.448957
• Log P: 3.4516299
• 摩尔折射率: 120.9427 cm^3
• 极化性: 44.453247 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: 3.42
• LOG S: -7.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5