N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-fluorobenzamide

• ChemBase编号: 553216
• 分子式: C22H24FNO2
• 平均质量: 353.4298632
• 单一同位素质量: 353.17910723
• SMILES: N(C(=O)c1ccc(cc1)F)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)F)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H24FNO2/c23-19-8-6-18(7-9-19)22(25)24(20-10-11-20)14-16-4-12-21(13-5-16)26-15-17-2-1-3-17/h4-9,12-13,17,20H,1-3,10-11,14-15H2
• InChIKey: KRVFGKLSKXVAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6714525
• LogD (pH = 7.4): 4.6714525
• Log P: 4.6714525
• 摩尔折射率: 99.9762 cm^3
• 极化性: 38.193066 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.41
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7