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

• ChemBase编号: 704903
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C20H27N3O4/c1-22-11-7-6-8-15(22)13-23(2)20(24)17-12-16(27-21-17)14-26-19-10-5-4-9-18(19)25-3/h4-5,9-10,12,15H,6-8,11,13-14H2,1-3H3
• InChIKey: YRMCRGFJAJFLSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24699417
• LogD (pH = 7.4): 1.5228384
• Log P: 2.2795434
• 摩尔折射率: 103.2476 cm^3
• 极化性: 39.334293 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7