2-methoxy-6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 728253
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2c(C(=O)N(C(C)C)C(C)C)c(OC)ccc2)n(nnn1)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1nnnn1C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)21(11(3)4)16(22)14-12(8-7-9-13(14)23-6)15-17-18-19-20(15)5/h7-11H,1-6H3
• InChIKey: QAUYCLCGNAXTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-(1-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-(1-methyl-1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.064569
• LogD (pH = 7.4): 2.064569
• Log P: 2.064569
• 摩尔折射率: 112.306 cm^3
• 极化性: 33.842587 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5