N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 322024
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(CN2CCOCC2)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-13-19-20-21-23(13)15-6-4-5-14(11-15)16(24)18-17(2,3)12-22-7-9-25-10-8-22/h4-6,11H,7-10,12H2,1-3H3,(H,18,24)
• InChIKey: BJVVKVJQNHKOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]benzamide
• 别名: N-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.262819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4706153
• LogD (pH = 7.4): 0.63458365
• Log P: 0.705347
• 摩尔折射率: 97.5593 cm^3
• 极化性: 36.48982 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5