1-(2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 469874
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C24H31N3O4/c1-17-5-3-6-18(2)23(17)30-16-20-15-21(25-31-20)24(29)27-13-9-19(10-14-27)8-12-26-11-4-7-22(26)28/h3,5-6,15,19H,4,7-14,16H2,1-2H3
• InChIKey: XRPAHINFOUSMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8431988
• LogD (pH = 7.4): 2.8431988
• Log P: 2.8431988
• 摩尔折射率: 119.1491 cm^3
• 极化性: 44.828056 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7