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

• ChemBase编号: 785079
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C13H21N3O3/c1-3-4-15(2)13(17)12-9-11(19-14-12)10-16-5-7-18-8-6-16/h9H,3-8,10H2,1-2H3
• InChIKey: IWJYIFMXPUBDCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37321696
• LogD (pH = 7.4): 0.5412378
• Log P: 0.54386175
• 摩尔折射率: 72.7671 cm^3
• 极化性: 27.26635 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.68
• LOG S: -1.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5