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

• ChemBase编号: 457901
• 分子式: C26H25FN2O3
• 平均质量: 432.4867032
• 单一同位素质量: 432.18492089
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C26H25FN2O3/c1-32-24-12-2-19(3-13-24)18-29-17-16-28(15-14-25(29)30)26(31)22-6-4-20(5-7-22)21-8-10-23(27)11-9-21/h2-13H,14-18H2,1H3
• InChIKey: IIQWRADHOAYMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)benzoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)benzoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-(4-methoxybenzyl)-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): 3.811848
• LogD (pH = 7.4): 3.811848
• Log P: 3.811848
• 摩尔折射率: 121.7888 cm^3
• 极化性: 47.38755 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: 4.31
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4