N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 363260
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26N2O3/c1-14-17(15(2)25-22-14)11-12-20(23)21-18-9-6-10-19(18)24-13-16-7-4-3-5-8-16/h3-5,7-8,18-19H,6,9-13H2,1-2H3,(H,21,23)/t18-,19-/m1/s1
• InChIKey: CUARSBKIASOXLZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.188586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8151171
• LogD (pH = 7.4): 2.8151703
• Log P: 2.815171
• 摩尔折射率: 97.0072 cm^3
• 极化性: 37.173424 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.84
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7