N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-carboxamide

• ChemBase编号: 737155
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1sccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)c1cccs1
• InChI: InChI=1S/C20H23NO2S/c22-20(19-5-2-12-24-19)21(17-8-9-17)13-15-6-10-18(11-7-15)23-14-16-3-1-4-16/h2,5-7,10-12,16-17H,1,3-4,8-9,13-14H2
• InChIKey: WZHSOZJDLGZRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.441632
• LogD (pH = 7.4): 4.441632
• Log P: 4.441632
• 摩尔折射率: 96.6497 cm^3
• 极化性: 37.210255 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.32
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7