5-ethyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 831945
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C22H31N3O3/c1-4-19-21(23-16-28-19)22(26)24(2)14-17-8-7-12-25(15-17)13-11-18-9-5-6-10-20(18)27-3/h5-6,9-10,16-17H,4,7-8,11-15H2,1-3H3
• InChIKey: WAEFHQFVBHBLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40518403
• LogD (pH = 7.4): 1.2565596
• Log P: 2.7054904
• 摩尔折射率: 110.942 cm^3
• 极化性: 42.165276 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8