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

• ChemBase编号: 473474
• 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)CCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-7-16-17(14-15)22-20(21-16)18-4-2-9-24(18)19(25)5-3-8-23-10-12-26-13-11-23/h6-7,14,18H,2-5,8-13H2,1H3,(H,21,22)
• InChIKey: CPZHFMYXILWKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029732771
• LogD (pH = 7.4): 1.6173273
• Log P: 1.8308086
• 摩尔折射率: 101.3948 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5