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

• ChemBase编号: 645134
• 分子式: C27H31FN2O2
• 平均质量: 434.5456432
• 单一同位素质量: 434.23695646
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F)CC
• InChI: InChI=1S/C27H31FN2O2/c1-3-24(4-2)27(31)30(19-22-12-15-29-16-13-22)20-23-6-5-7-26(18-23)32-17-14-21-8-10-25(28)11-9-21/h5-13,15-16,18,24H,3-4,14,17,19-20H2,1-2H3
• InChIKey: XGQFVPPKYSSKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6695614
• LogD (pH = 7.4): 5.7775426
• Log P: 5.779162
• 摩尔折射率: 125.7782 cm^3
• 极化性: 48.48294 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.09
• LOG S: -5.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9