1-ethyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 786920
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)N2CCN(c3c(C)cccc3)CCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-3-20-14-16(13-18(20)23)19(24)22-10-6-9-21(11-12-22)17-8-5-4-7-15(17)2/h4-5,7-8,16H,3,6,9-14H2,1-2H3
• InChIKey: OIRPZXOVWPXHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2046281
• LogD (pH = 7.4): 1.3297046
• Log P: 1.3315572
• 摩尔折射率: 96.0599 cm^3
• 极化性: 36.291843 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3