4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 605505
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOc1ccc(F)cc1)Cc1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H25FN2O3/c1-17-4-2-3-5-18(17)16-22(27)24-11-10-21(26)25(13-12-24)14-15-28-20-8-6-19(23)7-9-20/h2-9H,10-16H2,1H3
• InChIKey: ASQJVJRZWKJEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[(2-methylphenyl)acetyl]-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): 2.7354572
• LogD (pH = 7.4): 2.7354572
• Log P: 2.7354572
• 摩尔折射率: 105.2216 cm^3
• 极化性: 40.293934 Å^3
• 极化表面积: 49.85 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: 3.73
• LOG S: -2.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6