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

• ChemBase编号: 569639
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C22H29N3O3/c1-16-20(23-22(28-16)18-7-9-19(27-2)10-8-18)15-24-11-3-5-17(13-24)14-25-12-4-6-21(25)26/h7-10,17H,3-6,11-15H2,1-2H3
• InChIKey: DHDYRMZQQYBKKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3185356
• LogD (pH = 7.4): 1.418843
• Log P: 1.987527
• 摩尔折射率: 118.8392 cm^3
• 极化性: 42.394115 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5