4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 821907
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-12-11-23-14-15(13-18(23)24)19(25)22-8-2-7-21(9-10-22)17-5-3-16(20)4-6-17/h3-6,15H,2,7-14H2,1H3
• InChIKey: GTOBKMIQXLPLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5333145
• LogD (pH = 7.4): 0.55674714
• Log P: 0.5570542
• 摩尔折射率: 97.53 cm^3
• 极化性: 36.780437 Å^3
• 极化表面积: 53.09 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: 0.7
• LOG S: -2.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5