4-[(2-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,4-diazepan-5-one

• ChemBase编号: 501925
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-31-21-10-8-20(9-11-21)25(13-4-5-14-25)24(30)27-15-12-23(29)28(17-16-27)18-19-6-2-3-7-22(19)26/h2-3,6-11H,4-5,12-18H2,1H3
• InChIKey: AYFAGMIUNYSWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6692
• LogD (pH = 7.4): 3.6692
• Log P: 3.6692
• 摩尔折射率: 117.1793 cm^3
• 极化性: 45.153694 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4