N-(2-hydroxypropyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 470976
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN(CCc1ccccc1)C)C)O
• InChI: InChI=1S/C18H25N3O3/c1-14(22)12-21(3)18(23)17-11-16(24-19-17)13-20(2)10-9-15-7-5-4-6-8-15/h4-8,11,14,22H,9-10,12-13H2,1-3H3
• InChIKey: XSHAKFHJMHVFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypropyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxypropyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxypropyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.268568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62483925
• LogD (pH = 7.4): 1.098721
• Log P: 1.6226392
• 摩尔折射率: 94.4987 cm^3
• 极化性: 35.55476 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.82
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8