2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 382001
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(C(=O)N2C(CC(=O)N3CCSCC3)COCC2)noc(c1)C(C)C
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)15-10-14(18-24-15)17(22)20-3-6-23-11-13(20)9-16(21)19-4-7-25-8-5-19/h10,12-13H,3-9,11H2,1-2H3
• InChIKey: APOLTAROQMFSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-isopropyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6665214
• LogD (pH = 7.4): 0.66652143
• Log P: 0.66652143
• 摩尔折射率: 96.6495 cm^3
• 极化性: 36.61721 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.46
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4