methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 530935
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-12-15(11-21-9-4-3-8-16(21)18(22)23-2)20-17(24-12)13-6-5-7-14(19)10-13/h5-7,10,16H,3-4,8-9,11H2,1-2H3
• InChIKey: BVXUBVGEAWKKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9858532
• LogD (pH = 7.4): 3.4421546
• Log P: 3.452582
• 摩尔折射率: 102.585 cm^3
• 极化性: 36.51832 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.85
• LOG S: -3.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4