4-[(3-fluorophenyl)methyl]-1-(4-phenylbutan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 816689
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C(=O)CCN(CC1)C(CCc1ccccc1)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(CCc1ccccc1)C
• InChI: InChI=1S/C22H27FN2O/c1-18(10-11-19-6-3-2-4-7-19)24-13-12-22(26)25(15-14-24)17-20-8-5-9-21(23)16-20/h2-9,16,18H,10-15,17H2,1H3
• InChIKey: VEMIUMWMOTUJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-(4-phenylbutan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-(4-phenylbutan-2-yl)-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-(1-methyl-3-phenylpropyl)-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): 1.2275006
• LogD (pH = 7.4): 2.9760273
• Log P: 4.1155033
• 摩尔折射率: 103.6351 cm^3
• 极化性: 39.916073 Å^3
• 极化表面积: 23.55 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: 4.68
• LOG S: -2.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6