2-[4-(5-ethylthiophene-3-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 842434
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: c1(C(=O)N2C(CC(=O)N3CCSCC3)COCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCOCC1CC(=O)N1CCSCC1
• InChI: InChI=1S/C17H24N2O3S2/c1-2-15-9-13(12-24-15)17(21)19-3-6-22-11-14(19)10-16(20)18-4-7-23-8-5-18/h9,12,14H,2-8,10-11H2,1H3
• InChIKey: VBHLVMIEAXFDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethylthiophene-3-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-ethylthiophene-3-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(5-ethyl-3-thienyl)carbonyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6999404
• LogD (pH = 7.4): 1.6999406
• Log P: 1.6999406
• 摩尔折射率: 98.1203 cm^3
• 极化性: 37.406097 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4