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

• ChemBase编号: 634852
• 分子式: C23H21F2N3O3S2
• 平均质量: 489.5579464
• 单一同位素质量: 489.09923999
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)/C=C/c3c(c(F)ccc3)F)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C23H21F2N3O3S2/c1-15-20(12-27-33(30,31)18-8-10-32-14-18)19-7-9-28(13-17(19)11-26-15)22(29)6-5-16-3-2-4-21(24)23(16)25/h2-6,8,10-11,14,27H,7,9,12-13H2,1H3/b6-5+
• InChIKey: PCAYTAYVBYCRPD-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9052823
• LogD (pH = 7.4): 3.0691783
• Log P: 3.074581
• 摩尔折射率: 124.2381 cm^3
• 极化性: 46.969025 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.28
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5