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

• ChemBase编号: 696255
• 分子式: C22H22ClN3O3S2
• 平均质量: 476.01138
• 单一同位素质量: 475.07911126
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)Cc4ccccc4)c(nc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C22H22ClN3O3S2/c1-15-19(12-25-31(28,29)14-16-5-3-2-4-6-16)18-7-9-26(13-17(18)11-24-15)22(27)21-20(23)8-10-30-21/h2-6,8,10-11,25H,7,9,12-14H2,1H3
• InChIKey: QVIIKKJBBKLXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({7-[(3-chloro-2-thienyl)carbonyl]-3-methyl-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): 2.6132362
• LogD (pH = 7.4): 2.7790716
• Log P: 2.7825398
• 摩尔折射率: 123.2359 cm^3
• 极化性: 47.61548 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: 2.92
• LOG S: -6.05
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5