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

• ChemBase编号: 449334
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1(c(nc2c1c(C(=O)N1CC(CC1)N(C)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(C1)N(C)C)C)C1CCC1
• InChI: InChI=1S/C22H31N5O3/c1-25(2)16-8-9-27(12-16)22(29)17-10-15(23-19(28)13-30-4)11-18-20(17)26(3)21(24-18)14-6-5-7-14/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,23,28)
• InChIKey: USDHNGNERPWZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-7-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0721874
• LogD (pH = 7.4): -0.26885498
• Log P: 1.1590374
• 摩尔折射率: 117.08 cm^3
• 极化性: 45.06328 Å^3
• 极化表面积: 79.7 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: 1.47
• LOG S: -3.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4