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

• ChemBase编号: 851915
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-21-10-6-7-15(11-21)12-22(2)19(23)17-13-25-18(20-17)14-24-16-8-4-3-5-9-16/h3-5,8-9,13,15H,6-7,10-12,14H2,1-2H3
• InChIKey: PGFPCLZHLAGHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-2-(phenoxymethyl)-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): -1.308575
• LogD (pH = 7.4): 0.3726068
• Log P: 1.7679119
• 摩尔折射率: 95.8403 cm^3
• 极化性: 36.796215 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: 1.8
• LOG S: -1.56
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6