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

• ChemBase编号: 343823
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3cc(Cl)ccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3S/c1-3-11-30(28,29)25-14-21-16(2)24-13-18-15-26(10-9-20(18)21)22(27)8-7-17-5-4-6-19(23)12-17/h4-8,12-13,25H,3,9-11,14-15H2,1-2H3/b8-7+
• InChIKey: SWDZXHWGFUMZIP-BQYQJAHWSA-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)propane-1-sulfonamide
• 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)propane-1-sulfonamide
• 别名: N-({7-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3604815
• LogD (pH = 7.4): 2.526843
• Log P: 2.5297732
• 摩尔折射率: 120.7517 cm^3
• 极化性: 46.69669 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.03
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4