4-[(3-fluorophenyl)methyl]-1-(4-phenylbutanoyl)-1,4-diazepan-5-one

• ChemBase编号: 528479
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCN(C(=O)CCCc2ccccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-20-10-4-9-19(16-20)17-25-15-14-24(13-12-22(25)27)21(26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16H,5,8,11-15,17H2
• InChIKey: AHPCPPSCYPCLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-(4-phenylbutanoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-(4-phenylbutanoyl)-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-(4-phenylbutanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1915965
• LogD (pH = 7.4): 3.1915965
• Log P: 3.1915965
• 摩尔折射率: 103.4428 cm^3
• 极化性: 39.675446 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6