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

• ChemBase编号: 350782
• 分子式: C25H23F2N3O3S
• 平均质量: 483.5302264
• 单一同位素质量: 483.14281905
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3c(ccc(c3)F)F)CC2)cnc1C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccccc1)C)F
• InChI: InChI=1S/C25H23F2N3O3S/c1-17-23(15-29-34(32,33)21-5-3-2-4-6-21)22-11-12-30(16-19(22)14-28-17)25(31)10-7-18-13-20(26)8-9-24(18)27/h2-10,13-14,29H,11-12,15-16H2,1H3/b10-7+
• InChIKey: PXDDDRZWHKQTFM-JXMROGBWSA-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)benzenesulfonamide
• 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)benzenesulfonamide
• 别名: N-({7-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• 摩尔折射率: 127.1323 cm^3
• 极化性: 48.219524 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
• Acid pKa: 10.1705475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.124867
• LogD (pH = 7.4): 3.2908435
• Log P: 3.294139

Provided by Chembridge

• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.39