N-(2-methoxyethyl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 709237
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nnnc1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23N5O2/c1-13-4-6-15(7-5-13)12-20(10-11-23-3)16(22)8-9-21-14(2)17-18-19-21/h4-7H,8-12H2,1-3H3
• InChIKey: UTGCSGWNNXMLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0221003
• LogD (pH = 7.4): 1.022101
• Log P: 1.022101
• 摩尔折射率: 101.0722 cm^3
• 极化性: 33.323627 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.15
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8