[(dimethyl-1,2-oxazol-4-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 595661
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(c(onc1C)C)CNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C13H23N3O2/c1-10(9-16-4-6-17-7-5-16)14-8-13-11(2)15-18-12(13)3/h10,14H,4-9H2,1-3H3
• InChIKey: CULKXJNHCQBGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-morpholin-4-ylpropan-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4209263
• LogD (pH = 7.4): -0.7189349
• Log P: 0.44379064
• 摩尔折射率: 72.0016 cm^3
• 极化性: 27.587303 Å^3
• 极化表面积: 50.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.16
• 极化表面积: 50.53 Å^2