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

• ChemBase编号: 567096
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-20-21(23-16-28-20)22(26)25(15-18-9-12-24(2)13-10-18)14-11-17-5-7-19(27-3)8-6-17/h5-8,16,18H,4,9-15H2,1-3H3
• InChIKey: YMJOVZQONOVGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)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): -0.51289135
• LogD (pH = 7.4): 1.1016563
• Log P: 2.6639335
• 摩尔折射率: 111.0408 cm^3
• 极化性: 42.2398 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: 2.3
• LOG S: -3.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8