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

• ChemBase编号: 821043
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N(C(c2ccc(cc2)OC)C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1noc(c1)CN1CCOCC1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-14(15-4-6-16(24-3)7-5-15)21(2)19(23)18-12-17(26-20-18)13-22-8-10-25-11-9-22/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: HCDURYDSOXONFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)ethyl]-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): 1.477326
• LogD (pH = 7.4): 1.6452855
• Log P: 1.6479083
• 摩尔折射率: 98.9891 cm^3
• 极化性: 37.5098 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: -0.71
• LOG S: -2.52
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6