N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide

• ChemBase编号: 356053
• 分子式: C20H25N3O3S2
• 平均质量: 419.5608
• 单一同位素质量: 419.13373368
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)C)c(nc3)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C20H25N3O3S2/c1-13-18(10-22-28(2,25)26)16-7-8-23(11-15(16)9-21-13)20(24)19-17-6-4-3-5-14(17)12-27-19/h9,12,22H,3-8,10-11H2,1-2H3
• InChIKey: QUSWCVQBTIYYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• 别名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5847977
• LogD (pH = 7.4): 1.7512039
• Log P: 1.7540871
• 摩尔折射率: 111.1769 cm^3
• 极化性: 42.594425 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.06
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3