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

• ChemBase编号: 524284
• 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/c3ccc(F)cc3)CC2)cnc1C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C20H22FN3O3S/c1-14-19(12-23-28(2,26)27)18-9-10-24(13-16(18)11-22-14)20(25)8-5-15-3-6-17(21)7-4-15/h3-8,11,23H,9-10,12-13H2,1-2H3/b8-5+
• InChIKey: ZHUQZJVLGGKTNY-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2E)-3-(4-fluorophenyl)-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: 10.620018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8676196
• LogD (pH = 7.4): 1.0340278
• Log P: 1.0369109
• 摩尔折射率: 106.7669 cm^3
• 极化性: 40.83049 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: 1.51
• LOG S: -4.9
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4