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

• ChemBase编号: 589961
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H28N2O3/c1-15-18(16(2)26-23-15)12-13-21(24)22-19-10-6-7-11-20(19)25-14-17-8-4-3-5-9-17/h3-5,8-9,19-20H,6-7,10-14H2,1-2H3,(H,22,24)/t19-,20-/m0/s1
• InChIKey: BIDHOCWWTGMCPG-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2596858
• LogD (pH = 7.4): 3.259739
• Log P: 3.2597396
• 摩尔折射率: 101.6082 cm^3
• 极化性: 39.01309 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: 3.07
• LOG S: -4.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7