2-chloro-N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase编号: 628326
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: c1(CC(=O)N2Cc3c(CC2)ccc(NC(=O)c2c(Cl)cccc2)c3)nonc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)Cc1nonc1C
• InChI: InChI=1S/C21H19ClN4O3/c1-13-19(25-29-24-13)11-20(27)26-9-8-14-6-7-16(10-15(14)12-26)23-21(28)17-4-2-3-5-18(17)22/h2-7,10H,8-9,11-12H2,1H3,(H,23,28)
• InChIKey: PILKLZUONPLIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• 别名: 2-chloro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.19794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8177605
• LogD (pH = 7.4): 2.8177598
• Log P: 2.8177605
• 摩尔折射率: 111.8318 cm^3
• 极化性: 41.02414 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.98
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4