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

• ChemBase编号: 522630
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(C(=O)c3sccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)C(=O)c1cccs1)C)C1CCC1
• InChI: InChI=1S/C25H29N5O4S/c1-28-22-18(24(32)29-8-10-30(11-9-29)25(33)20-7-4-12-35-20)13-17(26-21(31)15-34-2)14-19(22)27-23(28)16-5-3-6-16/h4,7,12-14,16H,3,5-6,8-11,15H2,1-2H3,(H,26,31)
• InChIKey: WHBUYATXIXINAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.89843
• LogD (pH = 7.4): 2.0312426
• Log P: 2.0332606
• 摩尔折射率: 134.376 cm^3
• 极化性: 50.991478 Å^3
• 极化表面积: 96.77 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: 1
• Log P: 2.28
• LOG S: -5.84
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5