N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 734590
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: N(C1CC1)(C(=O)CCc1c(OC)cccc1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H31NO3/c1-28-24-8-3-2-7-21(24)11-16-25(27)26(22-12-13-22)17-19-9-14-23(15-10-19)29-18-20-5-4-6-20/h2-3,7-10,14-15,20,22H,4-6,11-13,16-18H2,1H3
• InChIKey: ZCYWTQFKFZTOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(2-methoxyphenyl)propanamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.795813
• LogD (pH = 7.4): 4.7958136
• Log P: 4.7958136
• 摩尔折射率: 114.8754 cm^3
• 极化性: 44.967712 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9