N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 347370
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C(=C/c3ccccc3)/F)CC2)cnc1C)C
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C20H22FN3O3S/c1-14-18(12-23-28(2,26)27)17-8-9-24(13-16(17)11-22-14)20(25)19(21)10-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/b19-10-
• InChIKey: CSUQCBCJWFHXPY-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65253097
• LogD (pH = 7.4): 0.81893545
• Log P: 0.8218186
• 摩尔折射率: 106.7534 cm^3
• 极化性: 40.865112 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4