N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-(prop-2-en-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide

• ChemBase编号: 691274
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(C(=O)N(Cc2c(OC)cccc2)CC=C)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: C=CCN(C(=O)c1c(sc(c1C)C)n1cnnn1)Cc1ccccc1OC
• InChI: InChI=1S/C19H21N5O2S/c1-5-10-23(11-15-8-6-7-9-16(15)26-4)18(25)17-13(2)14(3)27-19(17)24-12-20-21-22-24/h5-9,12H,1,10-11H2,2-4H3
• InChIKey: PPDLZGUMKBLGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-(prop-2-en-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-(prop-2-en-1-yl)-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7124343
• LogD (pH = 7.4): 3.7124343
• Log P: 3.7124343
• 摩尔折射率: 108.4664 cm^3
• 极化性: 39.28274 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: 3.48
• LOG S: -4.96
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7