2-methyl-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 452511
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)C(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-7-15-16(13-14)22-18(21-15)17-5-4-8-24(17)19(25)20(2,3)23-9-11-26-12-10-23/h6-7,13,17H,4-5,8-12H2,1-3H3,(H,21,22)
• InChIKey: SZDXQHCDZQCLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 6-methyl-2-{1-[2-methyl-2-(4-morpholinyl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.468738
• LogD (pH = 7.4): 2.2841306
• Log P: 2.306665
• 摩尔折射率: 101.1476 cm^3
• 极化性: 40.474842 Å^3
• 极化表面积: 61.46 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: 2.27
• LOG S: -3.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3