N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 625855
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3nc(n(c3c(NC(=O)c3c(OC)cccc3)c2)C)CC)CC1
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCC1CCS(=O)(=O)C1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H28N4O5S/c1-4-21-26-18-11-16(23(29)25-13-15-9-10-34(31,32)14-15)12-19(22(18)28(21)2)27-24(30)17-7-5-6-8-20(17)33-3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: QSVFCZKTAXQGDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9984656
• LogD (pH = 7.4): 1.2093748
• Log P: 1.2129427
• 摩尔折射率: 130.8528 cm^3
• 极化性: 50.64894 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: 1.11
• LOG S: -5.59
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5