N-(butan-2-yl)-1-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 660346
• 分子式: C19H22FNOS
• 平均质量: 331.4474832
• 单一同位素质量: 331.14061355
• SMILES: C1(C(=O)N(Cc2cscc2)C(CC)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCC(N(C(=O)C1(CC1)c1ccc(cc1)F)Cc1cscc1)C
• InChI: InChI=1S/C19H22FNOS/c1-3-14(2)21(12-15-8-11-23-13-15)18(22)19(9-10-19)16-4-6-17(20)7-5-16/h4-8,11,13-14H,3,9-10,12H2,1-2H3
• InChIKey: PKCIUPJPXBISQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-(sec-butyl)-1-(4-fluorophenyl)-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8302007
• LogD (pH = 7.4): 4.8302007
• Log P: 4.8302007
• 摩尔折射率: 91.8807 cm^3
• 极化性: 35.275093 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.16
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6