N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide

• ChemBase编号: 624580
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(=O)NC)CC1)c2)N1CCOCC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-20-17(25)14-5-6-24(12-14)18(26)13-3-4-16-15(11-13)21-19(22(16)2)23-7-9-27-10-8-23/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,25)
• InChIKey: ZWSQQFQUMSEXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.369894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40380862
• LogD (pH = 7.4): 0.5538205
• Log P: 0.55614877
• 摩尔折射率: 102.0592 cm^3
• 极化性: 39.246853 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3