7-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 602666
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O/c1-14-6-7-16-11-18(20(23)21-19(16)10-14)13-22-9-8-15-4-2-3-5-17(15)12-22/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,23)
• InChIKey: IMOFLYVRNJENNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.495344
• LogD (pH = 7.4): 3.2069838
• Log P: 3.6984513
• 摩尔折射率: 96.1012 cm^3
• 极化性: 35.623257 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.86
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2