N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-propylthiophene-2-carboxamide

• ChemBase编号: 693457
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c1(sc(c(c1)C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1sc(c(c1)C)C)Cc1ccccc1OC
• InChI: InChI=1S/C18H23NO2S/c1-5-10-19(12-15-8-6-7-9-16(15)21-4)18(20)17-11-13(2)14(3)22-17/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: ZPLWREIVIHJEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-propylthiophene-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4,5-dimethyl-N-propylthiophene-2-carboxamide
• 别名: N-(2-methoxybenzyl)-4,5-dimethyl-N-propylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.789534
• LogD (pH = 7.4): 4.789534
• Log P: 4.789534
• 摩尔折射率: 92.2656 cm^3
• 极化性: 34.819893 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.36
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6