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

• ChemBase编号: 540774
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c1-4-19-10-9-17(21)20(16(12-19)13(2)3)11-14-5-7-15(18)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3
• InChIKey: SAISRPOALMAIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-ethyl-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-ethyl-4-(4-fluorobenzyl)-3-isopropyl-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): -0.10026627
• LogD (pH = 7.4): 1.614305
• Log P: 2.9021034
• 摩尔折射率: 83.4107 cm^3
• 极化性: 32.237442 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: 3.27
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4