N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 423582
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCOCCO)c2)N1CCOCC1
• Canonical SMILES: OCCOCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-20-15-3-2-13(16(23)18-4-8-24-11-7-22)12-14(15)19-17(20)21-5-9-25-10-6-21/h2-3,12,22H,4-11H2,1H3,(H,18,23)
• InChIKey: JNBGTXHCFFSDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23727757
• LogD (pH = 7.4): 0.3917991
• Log P: 0.3942123
• 摩尔折射率: 94.1525 cm^3
• 极化性: 36.405556 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.7
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7