N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide

• ChemBase编号: 720959
• 分子式: C25H29NO2
• 平均质量: 375.50326
• 单一同位素质量: 375.21982917
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C25H29NO2/c1-19-7-11-22(12-8-19)25(27)26(23-13-14-23)17-20-9-15-24(16-10-20)28-18-21-5-3-2-4-6-21/h2-3,7-12,15-16,21,23H,4-6,13-14,17-18H2,1H3
• InChIKey: XTIDNYIOZOHWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropyl-4-methylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 5.73
• LOG S: -6.42
• 极化表面积: 29.54 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5693874
• LogD (pH = 7.4): 5.5693874
• Log P: 5.5693874
• 摩尔折射率: 115.1196 cm^3
• 极化性: 43.771996 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7