N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 647078
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1nn(cn1)CCC(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCn1cnnn1)Cc1sccc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-11(2)8-18(9-13-12(3)5-7-21-13)14(20)4-6-19-10-15-16-17-19/h5,7,10-11H,4,6,8-9H2,1-3H3
• InChIKey: JBLCCKKVGQRETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1031961
• LogD (pH = 7.4): 2.1031964
• Log P: 2.1031964
• 摩尔折射率: 96.2221 cm^3
• 极化性: 31.380186 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: 2.64
• LOG S: -3.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7