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

• ChemBase编号: 409670
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O3/c1-14-3-5-15(6-4-14)12-20(2)18(22)17-11-16(24-19-17)13-21-7-9-23-10-8-21/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: BCPZRSLQVIAIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.731817
• LogD (pH = 7.4): 1.8998026
• Log P: 1.9024259
• 摩尔折射率: 93.1483 cm^3
• 极化性: 34.900444 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.48
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5