2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 358287
• 分子式: C20H27N5O4S
• 平均质量: 433.52448
• 单一同位素质量: 433.17837537
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc2c(OCO2)cc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H27N5O4S/c1-24-18(22-23-20(24)30-11-8-25-6-9-27-10-7-25)4-5-21-19(26)13-15-2-3-16-17(12-15)29-14-28-16/h2-3,12H,4-11,13-14H2,1H3,(H,21,26)
• InChIKey: FPGPLCKKTYCKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.859025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.06560733
• LogD (pH = 7.4): 0.65876436
• Log P: 0.6832935
• 摩尔折射率: 116.0871 cm^3
• 极化性: 44.320267 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.94
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9