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

• ChemBase编号: 624877
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-13-12-17(25-20-13)16-6-3-9-22(16)19(24)15-7-10-21(11-8-15)18(23)14-4-2-5-14/h12,14-16H,2-11H2,1H3
• InChIKey: BQHSCZIZZHYWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-{[2-(3-methyl-5-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): 0.96089804
• LogD (pH = 7.4): 0.9609031
• Log P: 0.9609032
• 摩尔折射率: 93.9918 cm^3
• 极化性: 35.962883 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3