N-(1,1-dioxo-1λ6-thiolan-3-yl)-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 566314
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NC1CS(=O)(=O)CC1)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H26N4O5S/c1-27-21-18(25-20(28)8-10-32-2)12-16(23(29)24-17-9-11-33(30,31)14-17)13-19(21)26-22(27)15-6-4-3-5-7-15/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: GXVYYMWAWBQUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.280714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.63690466
• LogD (pH = 7.4): 0.6626078
• Log P: 0.6629518
• 摩尔折射率: 135.5087 cm^3
• 极化性: 49.58474 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -5.1
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6