N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 321608
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(Cc2c(C(C1)O)cccc2)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H21FN2O2/c20-17-8-4-2-5-14(17)11-21-19(24)9-10-22-12-15-6-1-3-7-16(15)18(23)13-22/h1-8,18,23H,9-13H2,(H,21,24)
• InChIKey: UAVBLQGCVISHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• 别名: N-(2-fluorobenzyl)-3-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.99387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5603762
• LogD (pH = 7.4): 1.2131023
• Log P: 2.0344396
• 摩尔折射率: 91.4497 cm^3
• 极化性: 35.07972 Å^3
• 极化表面积: 52.57 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: 1.75
• LOG S: -2.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5