2-(1H-imidazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 793809
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C22H24N4O/c1-25-14-17-8-4-3-7-16(17)13-18(25)15-26(2)22(27)20-10-6-5-9-19(20)21-23-11-12-24-21/h3-12,18H,13-15H2,1-2H3,(H,23,24)
• InChIKey: UCCFOXWNRZTROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19970798
• LogD (pH = 7.4): 2.4557114
• Log P: 3.0203116
• 摩尔折射率: 118.5977 cm^3
• 极化性: 41.703728 Å^3
• 极化表面积: 52.23 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: 1.44
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4