2,4-dimethyl-N-[3-(morpholin-4-yl)propyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 356061
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1oc(nc1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C13H21N3O3/c1-10-12(19-11(2)15-10)13(17)14-4-3-5-16-6-8-18-9-7-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: DKFCMVRYPWKCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3784938
• LogD (pH = 7.4): -1.0925411
• Log P: -0.9760066
• 摩尔折射率: 71.6112 cm^3
• 极化性: 27.118723 Å^3
• 极化表面积: 67.6 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: 1
• Log P: -1.12
• LOG S: -1.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5