1-(cyclohex-3-en-1-ylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 398555
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C1(=O)N(CCN(CC1)CC1CC=CCC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)CC1CCC=CC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-6-8-19(9-7-18)25-15-14-23-13-12-22(11-10-20(23)24)16-17-4-2-1-3-5-17/h1-2,6-9,17H,3-5,10-16H2
• InChIKey: VPQUIABLHZBHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-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): -0.49528313
• LogD (pH = 7.4): 0.70942223
• Log P: 2.9131632
• 摩尔折射率: 98.0489 cm^3
• 极化性: 37.477467 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -2.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6