N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 852893
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1c(F)cccc1)CCOC)cccc2
• Canonical SMILES: COCCN(C(=O)C1NC(=O)c2c(C1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN2O3/c1-26-11-10-23(13-15-7-3-5-9-17(15)21)20(25)18-12-14-6-2-4-8-16(14)19(24)22-18/h2-9,18H,10-13H2,1H3,(H,22,24)
• InChIKey: NDZWNGPJOGIPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2379992
• LogD (pH = 7.4): 2.2379994
• Log P: 2.2379994
• 摩尔折射率: 96.6607 cm^3
• 极化性: 36.496246 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6