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

• ChemBase编号: 475458
• 分子式: C26H25F2N3O3S
• 平均质量: 497.5568064
• 单一同位素质量: 497.15846912
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3c(c(F)ccc3)F)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C26H25F2N3O3S/c1-18-23(15-30-35(33,34)17-19-6-3-2-4-7-19)22-12-13-31(16-21(22)14-29-18)25(32)11-10-20-8-5-9-24(27)26(20)28/h2-11,14,30H,12-13,15-17H2,1H3/b11-10+
• InChIKey: FNTZZYPIQVWLBH-ZHACJKMWSA-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)-1-phenylmethanesulfonamide
• 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)-1-phenylmethanesulfonamide
• 别名: N-({7-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8869696
• LogD (pH = 7.4): 3.0528069
• Log P: 3.0562751
• 摩尔折射率: 131.7197 cm^3
• 极化性: 50.083397 Å^3
• 极化表面积: 79.37 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: 3.27
• LOG S: -6.85
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6