2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide

• ChemBase编号: 399226
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: N1(C(=O)c2ccc(SC)cc2)C(CC(=O)NCCn2cnnc2)COCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOCC1CC(=O)NCCn1cnnc1
• InChI: InChI=1S/C18H23N5O3S/c1-27-16-4-2-14(3-5-16)18(25)23-8-9-26-11-15(23)10-17(24)19-6-7-22-12-20-21-13-22/h2-5,12-13,15H,6-11H2,1H3,(H,19,24)
• InChIKey: ZVUKZXHIFIXNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
• 别名: 2-{4-[4-(methylthio)benzoyl]-3-morpholinyl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.022454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18134542
• LogD (pH = 7.4): -0.18107669
• Log P: -0.18107325
• 摩尔折射率: 106.093 cm^3
• 极化性: 39.53321 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7