3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzamide

• ChemBase编号: 315334
• 分子式: C22H24ClNO2
• 平均质量: 369.88446
• 单一同位素质量: 369.14955669
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H24ClNO2/c23-19-6-2-5-18(13-19)22(25)24(20-9-10-20)14-16-7-11-21(12-8-16)26-15-17-3-1-4-17/h2,5-8,11-13,17,20H,1,3-4,9-10,14-15H2
• InChIKey: UCTVMXHZAXYVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzamide
• IUPAC传统名: 3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzamide
• 别名: 3-chloro-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1327953
• LogD (pH = 7.4): 5.1327953
• Log P: 5.1327953
• 摩尔折射率: 104.5646 cm^3
• 极化性: 40.40544 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: 5.38
• LOG S: -6.05
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7