N-methyl-N-(quinoxalin-2-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 501577
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(C(=O)N(Cc2nc3c(nc2)cccc3)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: CN(C(=O)C(N1CCc2c(C1)cccc2)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-16(26-12-11-17-7-3-4-8-18(17)14-26)22(27)25(2)15-19-13-23-20-9-5-6-10-21(20)24-19/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: DLMFZQKJMBXPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-(2-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0206144
• LogD (pH = 7.4): 2.5398798
• Log P: 2.7734656
• 摩尔折射率: 105.5872 cm^3
• 极化性: 42.345226 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4