10,10-dimethyl-10a-[(E)-2-(thiophen-2-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 182417
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1sccc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1cccs1)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C19H20N2OS/c1-18(2)15-7-3-4-8-16(15)21-12-10-17(22)20-19(18,21)11-9-14-6-5-13-23-14/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)/b11-9+
• InChIKey: LLRKLTNKFHSDKD-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 10,10-dimethyl-10a-[(E)-2-(thiophen-2-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10,10-dimethyl-10a-[(E)-2-(thiophen-2-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164238327
• PubChem CID: 5290102

理论计算性质

• Acid pKa: 11.15107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6318107
• LogD (pH = 7.4): 4.6317434
• Log P: 4.6318116
• 摩尔折射率: 94.8661 cm^3
• 极化性: 35.8658 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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