2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 626341
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CSc1oc(nn1)CC)CCCC2
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H22N4O2S/c1-2-18-22-23-19(25-18)26-11-17(24)20-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,21H,2-6,10-11H2,1H3,(H,20,24)
• InChIKey: FEYHPXCSSAWIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9146385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7137191
• LogD (pH = 7.4): 2.7137191
• Log P: 2.7137191
• 摩尔折射率: 104.4473 cm^3
• 极化性: 40.130005 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6