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

• ChemBase编号: 609898
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(N1CCCC1)C)c2)N1CCOCC1
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-15(24-7-3-4-8-24)14-21-19(26)16-5-6-18-17(13-16)22-20(23(18)2)25-9-11-27-12-10-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: QSMTYJTUZBXQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyrrolidin-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[2-(1-pyrrolidinyl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.653003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.087155
• LogD (pH = 7.4): 0.78396237
• Log P: 1.9723068
• 摩尔折射率: 106.7956 cm^3
• 极化性: 41.389282 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5