2-(2,3-dihydro-1H-isoindole-2-carbonyl)-3,4,7-trimethyl-1H-indole

• ChemBase编号: 453789
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O/c1-12-8-9-13(2)18-17(12)14(3)19(21-18)20(23)22-10-15-6-4-5-7-16(15)11-22/h4-9,21H,10-11H2,1-3H3
• InChIKey: DWWUBKRXLGUWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindole-2-carbonyl)-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-(1,3-dihydroisoindole-2-carbonyl)-3,4,7-trimethyl-1H-indole
• 别名: 2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.186448
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.305966
• LogD (pH = 7.4): 4.305966
• Log P: 4.305966
• 摩尔折射率: 94.1846 cm^3
• 极化性: 36.255325 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.78
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1