4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 503695
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C2N(C(=O)C3CCN(Cc4occc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H27N3O3/c1-14-19(15(2)26-21-14)18-6-3-9-23(18)20(24)16-7-10-22(11-8-16)13-17-5-4-12-25-17/h4-5,12,16,18H,3,6-11,13H2,1-2H3
• InChIKey: LZNRHBARUGWIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0953062
• LogD (pH = 7.4): 0.67850953
• Log P: 1.573924
• 摩尔折射率: 99.9961 cm^3
• 极化性: 37.842995 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.26
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4