2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 563556
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2cscc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)Cc1ccc(cc1)n1nnnc1C)Cc1cscc1)C
• InChI: InChI=1S/C19H23N5OS/c1-14(2)11-23(12-17-8-9-26-13-17)19(25)10-16-4-6-18(7-5-16)24-15(3)20-21-22-24/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: XCZDTZYICHWOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1611106
• LogD (pH = 7.4): 3.1611109
• Log P: 3.1611109
• 摩尔折射率: 105.8194 cm^3
• 极化性: 39.7585 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7