N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-methylthiophene-2-carboxamide

• ChemBase编号: 843003
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H25NO2S/c1-15-5-12-20(25-15)21(23)22(18-8-9-18)13-16-6-10-19(11-7-16)24-14-17-3-2-4-17/h5-7,10-12,17-18H,2-4,8-9,13-14H2,1H3
• InChIKey: ICIVFOAGGYSXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-methylthiophene-2-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-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): 5.087493
• LogD (pH = 7.4): 5.087493
• Log P: 5.087493
• 摩尔折射率: 101.706 cm^3
• 极化性: 38.970955 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.96
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7