methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 369413
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(cc(o1)CN(CC(N1CCOCC1)(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-18(2,22-8-10-23-11-9-22)14-21(3)13-16-12-17(20-24-16)15-4-6-19-7-5-15/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: KDIUBMPLKJXCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N,2-dimethyl-2-(4-morpholinyl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5229496
• LogD (pH = 7.4): 0.2006307
• Log P: 1.5118881
• 摩尔折射率: 94.6781 cm^3
• 极化性: 37.80147 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 0.25
• LOG S: -0.82
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6