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

• ChemBase编号: 328237
• 分子式: C24H21F2N3O2S
• 平均质量: 453.5042464
• 单一同位素质量: 453.13225437
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccsc1)C)F
• InChI: InChI=1S/C24H21F2N3O2S/c1-15-21(12-28-24(31)17-7-9-32-14-17)20-6-8-29(13-18(20)11-27-15)23(30)5-2-16-10-19(25)3-4-22(16)26/h2-5,7,9-11,14H,6,8,12-13H2,1H3,(H,28,31)/b5-2+
• InChIKey: BAFZHEPSLGKLHC-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,5-difluorophenyl)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-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({7-[(2E)-3-(2,5-difluorophenyl)-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): 3.1483943
• LogD (pH = 7.4): 3.3165176
• Log P: 3.3191905
• 摩尔折射率: 121.1586 cm^3
• 极化性: 44.467457 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: 3.51
• LOG S: -7.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5