1-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 780487
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-19(23-21(27-15)17-6-8-18(22)9-7-17)14-24-10-2-4-16(12-24)13-25-11-3-5-20(25)26/h6-9,16H,2-5,10-14H2,1H3
• InChIKey: BNBIJSOBZIQMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44523
• LogD (pH = 7.4): 2.182162
• Log P: 2.749243
• 摩尔折射率: 117.1808 cm^3
• 极化性: 41.748833 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.95
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5