N-{2-cyclobutyl-1-methyl-7-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 325136
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(Cc3cscc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)Cc1cscc1)C)C1CCC1
• InChI: InChI=1S/C25H31N5O3S/c1-28-23-20(25(32)30-9-7-29(8-10-30)14-17-6-11-34-16-17)12-19(26-22(31)15-33-2)13-21(23)27-24(28)18-4-3-5-18/h6,11-13,16,18H,3-5,7-10,14-15H2,1-2H3,(H,26,31)
• InChIKey: ITXITXZXMUJHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-7-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-1-methyl-7-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-1-methyl-7-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2399081
• LogD (pH = 7.4): 2.4714203
• Log P: 2.5442257
• 摩尔折射率: 134.2628 cm^3
• 极化性: 51.468884 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6