N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 422797
• 分子式: C23H29NO2S
• 平均质量: 383.54686
• 单一同位素质量: 383.19190017
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCc1cscc1)C1CCCCC1
• InChI: InChI=1S/C23H29NO2S/c25-23(20-6-2-1-3-7-20)24(21-9-10-21)16-19-5-4-8-22(15-19)26-13-11-18-12-14-27-17-18/h4-5,8,12,14-15,17,20-21H,1-3,6-7,9-11,13,16H2
• InChIKey: ACMWPUPKARPCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.356508
• LogD (pH = 7.4): 5.3565087
• Log P: 5.3565087
• 摩尔折射率: 110.2219 cm^3
• 极化性: 42.851265 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8