2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 793586
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-12-16(11-20-6-8-22-15(10-20)5-7-21)19-17(23-12)13-3-2-4-14(18)9-13/h2-4,9,15,21H,5-8,10-11H2,1H3
• InChIKey: CSECPNLHUJZWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4385791
• LogD (pH = 7.4): 1.9642569
• Log P: 1.9775064
• 摩尔折射率: 99.7464 cm^3
• 极化性: 35.225105 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.41
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5