4-[2-(4-fluorophenoxy)ethyl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 716478
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOc1ccc(F)cc1)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C21H23FN2O3/c1-16-3-2-4-17(15-16)21(26)24-10-9-20(25)23(11-12-24)13-14-27-19-7-5-18(22)6-8-19/h2-8,15H,9-14H2,1H3
• InChIKey: QKGSESODEXXZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-(3-methylbenzoyl)-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): 2.7552917
• LogD (pH = 7.4): 2.7552917
• Log P: 2.7552917
• 摩尔折射率: 101.1702 cm^3
• 极化性: 38.24676 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5