8-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoline-7-carboxamide

• ChemBase编号: 848017
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(c2ncccc2cc1)O
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1O)nccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-24-13-17-7-4-3-6-16(17)12-18(24)14-25(2)22(27)19-10-9-15-8-5-11-23-20(15)21(19)26/h3-11,18,26H,12-14H2,1-2H3
• InChIKey: MDQGELYRBCVHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]quinoline-7-carboxamide
• IUPAC传统名: 8-hydroxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]quinoline-7-carboxamide
• 别名: 8-hydroxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-7-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.72
• LOG S: -3.58
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.4435 cm^3
• 极化性: 41.848827 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.023634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5642695
• LogD (pH = 7.4): 3.0641978
• Log P: 3.051053