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

• ChemBase编号: 386960
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3cc(Cl)ccc3)CC2)cnc1C)C
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C20H22ClN3O3S/c1-14-19(12-23-28(2,26)27)18-8-9-24(13-16(18)11-22-14)20(25)7-6-15-4-3-5-17(21)10-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/b7-6+
• InChIKey: QKVWZRIRQAMIOK-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(3-chlorophenyl)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-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2E)-3-(3-chlorophenyl)-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): 1.3289623
• LogD (pH = 7.4): 1.4953705
• Log P: 1.4982537
• 摩尔折射率: 111.3553 cm^3
• 极化性: 43.024452 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: 2.08
• LOG S: -5.28
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4