1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]azetidine-2-carboxylic acid

• ChemBase编号: 534235
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(CC1)C(=O)O)c2)N1CCOCC1
• Canonical SMILES: O=C(N1CCC1C(=O)O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C17H20N4O4/c1-19-13-3-2-11(15(22)21-5-4-14(21)16(23)24)10-12(13)18-17(19)20-6-8-25-9-7-20/h2-3,10,14H,4-9H2,1H3,(H,23,24)
• InChIKey: GGUGGLZUQDGKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]azetidine-2-carboxylic acid
• 别名: 1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2914917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0114924
• LogD (pH = 7.4): -2.3718417
• Log P: -0.5347295
• 摩尔折射率: 90.4397 cm^3
• 极化性: 34.898533 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.26
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3