3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 599001
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(onc1C)C)CCC(=O)N1C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O4/c1-13-16(14(2)25-19-13)5-6-17(22)21-9-10-24-12-15(21)11-18(23)20-7-3-4-8-20/h15H,3-12H2,1-2H3
• InChIKey: ZRTHBPNCVXTTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.006135251
• LogD (pH = 7.4): -0.006081854
• Log P: -0.006081173
• 摩尔折射率: 93.4507 cm^3
• 极化性: 35.500492 Å^3
• 极化表面积: 75.88 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: 0.82
• LOG S: -2.45
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5