7-(5-methyl-1H-indol-3-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 843483
• 分子式: C18H14N2O
• 平均质量: 274.31656
• 单一同位素质量: 274.11061308
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1cc2c(=O)[nH]ccc2cc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C18H14N2O/c1-11-2-5-17-15(8-11)16(10-20-17)13-4-3-12-6-7-19-18(21)14(12)9-13/h2-10,20H,1H3,(H,19,21)
• InChIKey: LMKTVRWHKSHBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-1H-indol-3-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-(5-methyl-1H-indol-3-yl)-2H-isoquinolin-1-one
• 别名: 7-(5-methyl-1H-indol-3-yl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.75742
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.5836384
• LogD (pH = 7.4): 3.5836368
• Log P: 3.5836384
• 摩尔折射率: 84.6997 cm^3
• 极化性: 33.98914 Å^3
• 极化表面积: 44.89 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: 2
• Log P: 3.28
• LOG S: -4.0
• 极化表面积: 48.65 Å^2
• 可自由旋转的化学键: 1