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

• ChemBase编号: 378787
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(C=C)cc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C22H27N3O3S/c1-4-12-29(27,28)24-14-21-16(3)23-13-19-15-25(11-10-20(19)21)22(26)18-8-6-17(5-2)7-9-18/h5-9,13,24H,2,4,10-12,14-15H2,1,3H3
• InChIKey: YZGSRWCLJNOTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-ethenylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[7-(4-ethenylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-{[3-methyl-7-(4-vinylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9878825
• LogD (pH = 7.4): 2.154243
• Log P: 2.1571732
• 摩尔折射率: 115.8875 cm^3
• 极化性: 44.597843 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: 2.48
• LOG S: -5.07
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4