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

• ChemBase编号: 766030
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)CCN(C(C2CCC2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)C(C1CCC1)C
• InChI: InChI=1S/C18H25FN2O/c1-14(16-3-2-4-16)20-10-9-18(22)21(12-11-20)13-15-5-7-17(19)8-6-15/h5-8,14,16H,2-4,9-13H2,1H3
• InChIKey: HOPOGBHKAAIEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylethyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-cyclobutylethyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(1-cyclobutylethyl)-4-(4-fluorobenzyl)-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): -0.2971626
• LogD (pH = 7.4): 1.314646
• Log P: 2.882946
• 摩尔折射率: 86.2095 cm^3
• 极化性: 33.351334 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -1.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4