1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 656608
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCc1onc(c1)O
• InChI: InChI=1S/C17H26N2O4/c20-16-11-14(23-18-16)6-7-17(21)19-8-9-22-15(12-19)10-13-4-2-1-3-5-13/h11,13,15H,1-10,12H2,(H,18,20)
• InChIKey: LKADHIDQNQZBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(cyclohexylmethyl)-4-morpholinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3123949
• LogD (pH = 7.4): 1.1018732
• Log P: 2.4376683
• 摩尔折射率: 86.5178 cm^3
• 极化性: 33.191814 Å^3
• 极化表面积: 75.8 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: 2.97
• LOG S: -4.09
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5