6,7-dimethoxy-1-methyl-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 355509
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)Nc2cc3c(C(=O)CC3)cc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H24N2O4/c1-13-18-12-21(28-3)20(27-2)11-15(18)8-9-24(13)22(26)23-16-5-6-17-14(10-16)4-7-19(17)25/h5-6,10-13H,4,7-9H2,1-3H3,(H,23,26)
• InChIKey: PTWKZQUPEFGUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-methyl-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-1-methyl-N-(1-oxo-2,3-dihydroinden-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6,7-dimethoxy-1-methyl-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.053667
• LogD (pH = 7.4): 3.0536654
• Log P: 3.053667
• 摩尔折射率: 108.3262 cm^3
• 极化性: 40.61382 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3