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

• ChemBase编号: 473192
• 分子式: C26H29N3O3S2
• 平均质量: 495.65676
• 单一同位素质量: 495.1650338
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)Cc4ccccc4)c(nc3)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C26H29N3O3S2/c1-18-23(14-28-34(31,32)17-19-7-3-2-4-8-19)21-11-12-29(15-20(21)13-27-18)26(30)24-16-33-25-10-6-5-9-22(24)25/h2-4,7-8,13,16,28H,5-6,9-12,14-15,17H2,1H3
• InChIKey: KQXJKYOKSZUYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4614449
• LogD (pH = 7.4): 3.6272812
• Log P: 3.6307495
• 摩尔折射率: 136.0673 cm^3
• 极化性: 52.142387 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.86
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5