1-methyl-1-({11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 220407
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n12c(=O)c(cc3c1c(CC2)ccc3)CN(C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)N(Cc1cc2cccc3c2n(c1=O)CC3)C)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: SOTNBQVDVASHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-({11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-methyl-1-({11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}methyl)urea

登记号

• PubChem SID: 164276317
• PubChem CID: 17572219

理论计算性质

• Acid pKa: 15.124173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2150302
• LogD (pH = 7.4): 1.2150307
• Log P: 1.2150307
• 摩尔折射率: 86.5753 cm^3
• 极化性: 32.495968 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 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