N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 386495
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1C(c3noc(c3)C)CCC1)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)N1CCCC1c1noc(c1)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H23N5O4/c1-11-8-12(21-28-11)14-6-5-7-24(14)18(25)20-13-9-15-16(10-17(13)27-4)23(3)19(26)22(15)2/h8-10,14H,5-7H2,1-4H3,(H,20,25)
• InChIKey: ZRGOMNFUKBUKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.417058
• LogD (pH = 7.4): 1.4170398
• Log P: 1.4170593
• 摩尔折射率: 103.9913 cm^3
• 极化性: 38.20312 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.75
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 3