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

• ChemBase编号: 822394
• 分子式: C28H24ClFN2O2
• 平均质量: 474.9537632
• 单一同位素质量: 474.15103392
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C28H24ClFN2O2/c29-25-5-2-4-24(18-25)28(33)32(19-22-11-14-31-15-12-22)20-23-3-1-6-27(17-23)34-16-13-21-7-9-26(30)10-8-21/h1-12,14-15,17-18H,13,16,19-20H2
• InChIKey: DSTYAENITFTAMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9951243
• LogD (pH = 7.4): 6.103102
• Log P: 6.1047215
• 摩尔折射率: 132.8501 cm^3
• 极化性: 50.51618 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.39
• LOG S: -7.33
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9