3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 538369
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C18H30N2O3/c1-13(2)6-5-7-16-12-20(10-11-22-16)18(21)9-8-17-14(3)19-23-15(17)4/h13,16H,5-12H2,1-4H3
• InChIKey: KRZOVGOGQOSUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7327173
• LogD (pH = 7.4): 2.7327704
• Log P: 2.7327712
• 摩尔折射率: 91.1343 cm^3
• 极化性: 34.958496 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6