benzyl N-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}carbamate

• ChemBase编号: 776442
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1noc(c1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-13(2)17-10-16(21-26-17)18(23)22-9-8-15(11-22)20-19(24)25-12-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: PRUKLNWDRCXNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}carbamate
• IUPAC传统名: benzyl N-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]carbamate
• 别名: benzyl {1-[(5-isopropylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 13.945484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4225194
• LogD (pH = 7.4): 2.4225192
• Log P: 2.4225194
• 摩尔折射率: 96.3415 cm^3
• 极化性: 36.461224 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6