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

• ChemBase编号: 648872
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)Nc2cc3c(cc2)COC3)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C21H24N2O4/c1-13-18-10-20(26-3)19(25-2)9-14(18)6-7-23(13)21(24)22-17-5-4-15-11-27-12-16(15)8-17/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,22,24)
• InChIKey: UBMIUPCZVIAEBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8173609
• LogD (pH = 7.4): 2.8173604
• Log P: 2.8173609
• 摩尔折射率: 104.7802 cm^3
• 极化性: 39.403206 Å^3
• 极化表面积: 60.03 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: 2.65
• LOG S: -4.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3