N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 538200
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N(CCCOc2c(cccc2C)C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c2c1cccc2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C22H24N2O3/c1-15-8-6-9-16(2)20(15)27-13-7-12-24(3)22(26)19-14-23-21(25)18-11-5-4-10-17(18)19/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,23,25)
• InChIKey: QNACEBCSVYBBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.583396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1865778
• LogD (pH = 7.4): 3.1865532
• Log P: 3.1865785
• 摩尔折射率: 106.5506 cm^3
• 极化性: 40.155125 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.6
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6