2-(2-fluorophenyl)-N-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase编号: 493387
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C21H21FN6O2/c22-19-4-2-1-3-16(19)12-20(29)24-18-6-5-15-7-9-27(13-17(15)11-18)21(30)8-10-28-14-23-25-26-28/h1-6,11,14H,7-10,12-13H2,(H,24,29)
• InChIKey: LJLSTYASYIXIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-{2-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}acetamide
• 别名: 2-(2-fluorophenyl)-N-{2-[3-(1H-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.873478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6872308
• LogD (pH = 7.4): 1.6872308
• Log P: 1.6872311
• 摩尔折射率: 123.6577 cm^3
• 极化性: 40.70225 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.6
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6