1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1H-1,3-benzodiazole

• ChemBase编号: 854565
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCCOCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCOCCC1
• InChI: InChI=1S/C18H24N4O3/c1-20-16-4-3-14(17(23)21-5-2-9-24-10-6-21)13-15(16)19-18(20)22-7-11-25-12-8-22/h3-4,13H,2,5-12H2,1H3
• InChIKey: LYALBNODYJXRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1,3-benzodiazole
• 别名: 1-methyl-2-(4-morpholinyl)-5-(1,4-oxazepan-4-ylcarbonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0443892
• LogD (pH = 7.4): 1.1941024
• Log P: 1.1964252
• 摩尔折射率: 95.6533 cm^3
• 极化性: 36.879887 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2