1-(furan-2-ylmethyl)-4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 738461
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(c2noc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-14-12-17(20-25-14)18-5-2-8-22(18)19(23)15-6-9-21(10-7-15)13-16-4-3-11-24-16/h3-4,11-12,15,18H,2,5-10,13H2,1H3
• InChIKey: BOURBDMKOAWMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9929759
• LogD (pH = 7.4): 0.780801
• Log P: 1.6762149
• 摩尔折射率: 94.9575 cm^3
• 极化性: 36.085632 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: 1.24
• LOG S: -2.76
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4