N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 785792
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-15(25-13-11-16-6-2-3-7-17(16)14-25)21(26)22-12-10-20-23-18-8-4-5-9-19(18)24-20/h2-9,15H,10-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: COWCXNZVKKXGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3,4-dihydro-2(1H)-isoquinolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.80575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6627625
• LogD (pH = 7.4): 2.427121
• Log P: 2.7389226
• 摩尔折射率: 102.7572 cm^3
• 极化性: 40.931595 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5