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

• ChemBase编号: 479249
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1(nnnc1C)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C11H15N5O2/c1-8-4-5-10(18-8)6-15(3)11(17)7-16-9(2)12-13-14-16/h4-5H,6-7H2,1-3H3
• InChIKey: LCGICEOBBCLJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42155015
• LogD (pH = 7.4): -0.42154965
• Log P: -0.42154965
• 摩尔折射率: 77.8287 cm^3
• 极化性: 24.048708 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.17
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4