N-(1-hydroxybutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 730831
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN1CCOCC1)CO
• InChI: InChI=1S/C13H21N3O4/c1-2-10(9-17)14-13(18)12-7-11(20-15-12)8-16-3-5-19-6-4-16/h7,10,17H,2-6,8-9H2,1H3,(H,14,18)
• InChIKey: YIOKFWBDLGPBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.310121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48101822
• LogD (pH = 7.4): -0.3127821
• Log P: -0.31014925
• 摩尔折射率: 73.8329 cm^3
• 极化性: 27.933641 Å^3
• 极化表面积: 87.83 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: 2
• Log P: -1.93
• LOG S: -0.93
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6