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

• ChemBase编号: 440194
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(nco1)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ocnc1C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-16-19(25-15-21-16)20(24)23(13-10-17-6-4-3-5-7-17)14-18-8-11-22(2)12-9-18/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: PZYDGARGORORSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.411783
• LogD (pH = 7.4): 0.20276482
• Log P: 1.7650421
• 摩尔折射率: 99.7449 cm^3
• 极化性: 37.877804 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6