2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide

• ChemBase编号: 197789
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(n(c(=O)c2c1nc1c(c2)COC(C1)(C)C)CC)SCC(=O)N
• Canonical SMILES: CCn1c(SCC(=O)N)nc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-4-20-14(22)10-5-9-7-23-16(2,3)6-11(9)18-13(10)19-15(20)24-8-12(17)21/h5H,4,6-8H2,1-3H3,(H2,17,21)
• InChIKey: SYBAPHBREQROEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide
• IUPAC传统名: 2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide

登记号

• PubChem SID: 164253699
• PubChem CID: 907596

理论计算性质

• Acid pKa: 15.081776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1069765
• LogD (pH = 7.4): 1.1069775
• Log P: 1.1069775
• 摩尔折射率: 94.5214 cm^3
• 极化性: 34.90891 Å^3
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds