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

• ChemBase编号: 855080
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCOCC1)CCC
• InChI: InChI=1S/C15H25N3O3/c1-3-5-18(6-4-2)15(19)14-11-13(21-16-14)12-17-7-9-20-10-8-17/h11H,3-10,12H2,1-2H3
• InChIKey: ACKWSOPBZBUQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2525755
• LogD (pH = 7.4): 1.4205687
• Log P: 1.4231921
• 摩尔折射率: 82.0397 cm^3
• 极化性: 30.930805 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.13
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7