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

• ChemBase编号: 784088
• 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)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C13H21N3O4/c1-15(3-2-6-17)13(18)12-9-11(20-14-12)10-16-4-7-19-8-5-16/h9,17H,2-8,10H2,1H3
• InChIKey: YRMUBZKRIDSMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1362553
• LogD (pH = 7.4): -0.96823484
• Log P: -0.96561086
• 摩尔折射率: 74.6522 cm^3
• 极化性: 27.933601 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: -3.16
• LOG S: 0.12
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6