2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase编号: 528938
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc2CN(Cc3n(ccn3)CC)CCc2cc1
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c1-2-27-12-10-24-21(27)15-26-11-9-16-7-8-18(13-17(16)14-26)25-22(28)19-5-3-4-6-20(19)23/h3-8,10,12-13H,2,9,11,14-15H2,1H3,(H,25,28)
• InChIKey: YGPDPRSTPGBCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(1-ethylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• 别名: 2-chloro-N-{2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.336202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.988623
• LogD (pH = 7.4): 3.8617399
• Log P: 3.910114
• 摩尔折射率: 114.7883 cm^3
• 极化性: 42.905537 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4