N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 785162
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CCCOc2c(cccc2C)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnn1)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-6-4-7-16(2)19(15)27-13-5-12-24(3)20(26)17-8-10-18(11-9-17)25-14-21-22-23-25/h4,6-11,14H,5,12-13H2,1-3H3
• InChIKey: DZGUAFBFQGKWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0395145
• LogD (pH = 7.4): 3.0395148
• Log P: 3.0395148
• 摩尔折射率: 107.3647 cm^3
• 极化性: 39.658493 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.86
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7