2-{1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-2-yl}ethan-1-ol

• ChemBase编号: 398304
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(CCO)CCC1)c2)N1CCOCC1
• Canonical SMILES: OCCC1CCCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-17-5-4-14(18(25)23-7-2-3-15(23)6-10-24)13-16(17)20-19(21)22-8-11-26-12-9-22/h4-5,13,15,24H,2-3,6-12H2,1H3
• InChIKey: PEQGMISNJYWNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidin-2-yl}ethanol
• 别名: 2-(1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-2-pyrrolidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0386579
• LogD (pH = 7.4): 1.188071
• Log P: 1.1903882
• 摩尔折射率: 100.0823 cm^3
• 极化性: 38.646854 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4