1-methyl-2-(morpholin-4-yl)-N-(oxan-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 570756
• 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)NC1CCOCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-21-16-3-2-13(17(23)19-14-4-8-24-9-5-14)12-15(16)20-18(21)22-6-10-25-11-7-22/h2-3,12,14H,4-11H2,1H3,(H,19,23)
• InChIKey: VELJNPXEGLWUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(oxan-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(oxan-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.762625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9358825
• LogD (pH = 7.4): 1.090069
• Log P: 1.0924759
• 摩尔折射率: 95.2922 cm^3
• 极化性: 36.880013 Å^3
• 极化表面积: 68.62 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: 0.46
• LOG S: -2.1
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3