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

• ChemBase编号: 424835
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C1)c1ncccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-19-6-5-15(12-18(19)23-21(24)25-8-10-28-11-9-25)20(27)26-13-16(14-26)17-4-2-3-7-22-17/h2-7,12,16H,8-11,13-14H2,1H3
• InChIKey: UZAKVPGZEBXQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,3-benzodiazole
• 别名: 1-methyl-2-(4-morpholinyl)-5-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7758539
• LogD (pH = 7.4): 1.958285
• Log P: 1.9610434
• 摩尔折射率: 106.4342 cm^3
• 极化性: 41.190434 Å^3
• 极化表面积: 63.49 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: 0
• Log P: -0.09
• LOG S: -1.89
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3