4-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]benzamide

• ChemBase编号: 736587
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1ccc2c(c1OC)ccn(c2=O)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N2O4/c1-24-16-8-7-15-14(17(16)25-2)9-10-21(19(15)23)11-12-3-5-13(6-4-12)18(20)22/h3-10H,11H2,1-2H3,(H2,20,22)
• InChIKey: QZURDSBTWGOAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(5,6-dimethoxy-1-oxoisoquinolin-2-yl)methyl]benzamide
• 别名: 4-[(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.485731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8076761
• LogD (pH = 7.4): 1.8076767
• Log P: 1.8076767
• 摩尔折射率: 94.9499 cm^3
• 极化性: 35.26033 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5