N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 700385
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C15H24N6O2/c1-11(2)19(4)9-14-16-17-18-21(14)10-15(22)20(5)8-13-7-6-12(3)23-13/h6-7,11H,8-10H2,1-5H3
• InChIKey: ZNDAJZHBIZXBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81165993
• LogD (pH = 7.4): 0.18997726
• Log P: 0.24333182
• 摩尔折射率: 100.4251 cm^3
• 极化性: 32.967346 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.62
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6