N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 448054
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCc2cc(c(cc2)OC)OC)C)cc(c2sc(cc2)C)c1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1)C
• InChI: InChI=1S/C24H25N5O3S/c1-16-5-8-23(33-16)18-12-19(14-20(13-18)29-15-25-26-27-29)24(30)28(2)10-9-17-6-7-21(31-3)22(11-17)32-4/h5-8,11-15H,9-10H2,1-4H3
• InChIKey: HIYPDEHUZRTKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0766883
• LogD (pH = 7.4): 4.076689
• Log P: 4.076689
• 摩尔折射率: 131.2411 cm^3
• 极化性: 50.006523 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.83
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6