1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 441302
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-21-9-5-4-8-19(21)22-24-20(17(2)29-22)16-25-14-10-18(11-15-25)23(27)26-12-6-7-13-26/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3
• InChIKey: HBSSXJZZVHVRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33877182
• LogD (pH = 7.4): 2.03194
• Log P: 2.4807918
• 摩尔折射率: 123.7895 cm^3
• 极化性: 44.242455 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.11
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4