N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 548594
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C17H19NO2S/c1-12-3-10-16(21-12)17(19)18(14-6-7-14)11-13-4-8-15(20-2)9-5-13/h3-5,8-10,14H,6-7,11H2,1-2H3
• InChIKey: QBBCZOHDMCTLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-(4-methoxybenzyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.862347
• LogD (pH = 7.4): 3.862347
• Log P: 3.862347
• 摩尔折射率: 85.163 cm^3
• 极化性: 32.336582 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.99
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4