4-[2-(4-fluorophenoxy)ethyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-diazepan-5-one

• ChemBase编号: 554542
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(=O)N(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(=O)N(CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN2O4/c1-32-22-8-4-20(5-9-22)26(13-2-3-14-26)25(31)29-15-12-24(30)28(16-17-29)18-19-33-23-10-6-21(27)7-11-23/h4-11H,2-3,12-19H2,1H3
• InChIKey: AETJDANILAIKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5887764
• LogD (pH = 7.4): 3.5887766
• Log P: 3.5887766
• 摩尔折射率: 123.1189 cm^3
• 极化性: 47.690174 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -2.69
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6