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

• ChemBase编号: 421853
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H29N3O4/c1-16-5-6-19(12-17(16)2)29-15-20-13-21(24-30-20)23(28)25-10-7-18(8-11-25)14-26-9-3-4-22(26)27/h5-6,12-13,18H,3-4,7-11,14-15H2,1-2H3
• InChIKey: OFMNXEFNWZWHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-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): 2.4765837
• LogD (pH = 7.4): 2.476584
• Log P: 2.476584
• 摩尔折射率: 114.4711 cm^3
• 极化性: 42.990067 Å^3
• 极化表面积: 75.88 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: 1.83
• LOG S: -3.65
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6