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

• ChemBase编号: 664894
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nnn[nH]1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H18N8O2/c1-22-12-3-2-10(14(24)16-9-13-18-20-21-19-13)8-11(12)17-15(22)23-4-6-25-7-5-23/h2-3,8H,4-7,9H2,1H3,(H,16,24)(H,18,19,20,21)
• InChIKey: UVYBGJWADWEPDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.074024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1729643
• LogD (pH = 7.4): -1.4205711
• Log P: -1.0460553
• 摩尔折射率: 93.0169 cm^3
• 极化性: 34.259315 Å^3
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.42
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 4