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

• ChemBase编号: 371969
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(CC1)Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C24H27ClN2O4/c1-16-21(26-24(30-16)17-7-8-22(28-2)23(13-17)29-3)15-27-11-9-19(10-12-27)31-20-6-4-5-18(25)14-20/h4-8,13-14,19H,9-12,15H2,1-3H3
• InChIKey: RGSOBSJKYNQJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2210362
• LogD (pH = 7.4): 3.8087823
• Log P: 4.103251
• 摩尔折射率: 130.7546 cm^3
• 极化性: 47.36794 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.82
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5