5-methoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 456957
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H25N3O2/c1-24-13-16-7-5-4-6-15(16)10-18(24)14-25(2)22(26)21-12-17-11-19(27-3)8-9-20(17)23-21/h4-9,11-12,18,23H,10,13-14H2,1-3H3
• InChIKey: VZZWUYWNGWLVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.661002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79396856
• LogD (pH = 7.4): 2.4992383
• Log P: 2.9751034
• 摩尔折射率: 107.9685 cm^3
• 极化性: 42.35171 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4