1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 561606
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: N1(C(=O)CCn2cnnc2)C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCSCC1)CCn1cnnc1
• InChI: InChI=1S/C15H23N5O3S/c21-14(1-2-18-11-16-17-12-18)20-3-6-23-10-13(20)9-15(22)19-4-7-24-8-5-19/h11-13H,1-10H2
• InChIKey: JFTBOUWKMCZGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.969039
• LogD (pH = 7.4): -1.9687668
• Log P: -1.9687634
• 摩尔折射率: 93.0297 cm^3
• 极化性: 35.015774 Å^3
• 极化表面积: 80.56 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: -1.05
• LOG S: -2.19
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5