N-(3-hydroxy-3-methylbutyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 530475
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CCC(O)(C)C
• InChI: InChI=1S/C15H25N3O4/c1-15(2,20)4-5-17(3)14(19)13-10-12(22-16-13)11-18-6-8-21-9-7-18/h10,20H,4-9,11H2,1-3H3
• InChIKey: WEVOPTWSDSEWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4391035
• LogD (pH = 7.4): -0.27108315
• Log P: -0.26845917
• 摩尔折射率: 83.7092 cm^3
• 极化性: 31.588825 Å^3
• 极化表面积: 79.04 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: 1
• Log P: -2.46
• LOG S: -0.68
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6