N-cyclopentyl-4-oxo-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}butanamide

• ChemBase编号: 623048
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)17-12-15(21-25-17)16-8-5-11-22(16)19(24)10-9-18(23)20-14-6-3-4-7-14/h12-14,16H,3-11H2,1-2H3,(H,20,23)
• InChIKey: XTFVMRVINBFJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.029377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8886616
• LogD (pH = 7.4): 1.8886626
• Log P: 1.8886626
• 摩尔折射率: 95.2487 cm^3
• 极化性: 36.68289 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6