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

• ChemBase编号: 397237
• 分子式: C21H23F2N3O3S
• 平均质量: 435.4874264
• 单一同位素质量: 435.14281905
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3c(cc(cc3)F)F)CC2)cnc1C)CC
• Canonical SMILES: CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2N3O3S/c1-3-30(28,29)25-12-19-14(2)24-11-16-13-26(9-8-18(16)19)21(27)7-5-15-4-6-17(22)10-20(15)23/h4-7,10-11,25H,3,8-9,12-13H2,1-2H3/b7-5+
• InChIKey: RNUCDHPVVYLLRF-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide
• IUPAC传统名: N-({7-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide
• 别名: N-({7-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.7373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5193212
• LogD (pH = 7.4): 1.685784
• Log P: 1.6886101
• 摩尔折射率: 111.8557 cm^3
• 极化性: 42.395294 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: 2.18
• LOG S: -5.53
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4