N-(2,2-dimethyloxan-4-yl)-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 824106
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H30N4O4S/c1-24(2)15-18(10-12-32-24)26-23(29)20-13-19(27-33(3,30)31)14-21-22(20)28(16-25-21)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,18,27H,9-12,15H2,1-3H3,(H,26,29)
• InChIKey: PVKKDGLXIMOPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-methanesulfonamido-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-[(methylsulfonyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.199114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.371885
• LogD (pH = 7.4): 1.5386932
• Log P: 1.6021078
• 摩尔折射率: 127.4236 cm^3
• 极化性: 50.601418 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.02
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6