N-[(2-methoxyphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 319378
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H23N3O4/c1-20(12-14-5-3-4-6-17(14)23-2)18(22)16-11-15(25-19-16)13-21-7-9-24-10-8-21/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: YEDPPENOTMPCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxybenzyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0607247
• LogD (pH = 7.4): 1.2287099
• Log P: 1.2313333
• 摩尔折射率: 94.5703 cm^3
• 极化性: 35.675797 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.13
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6