N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 732979
• 分子式: C25H25FN2O2
• 平均质量: 404.4766032
• 单一同位素质量: 404.19000627
• SMILES: N(C(=O)C1CC1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C25H25FN2O2/c26-23-8-4-19(5-9-23)12-15-30-24-3-1-2-21(16-24)18-28(25(29)22-6-7-22)17-20-10-13-27-14-11-20/h1-5,8-11,13-14,16,22H,6-7,12,15,17-18H2
• InChIKey: BTXUVEMQTBQQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3166986
• LogD (pH = 7.4): 4.4246793
• Log P: 4.4262986
• 摩尔折射率: 114.774 cm^3
• 极化性: 44.0696 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9