N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 844395
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCCCN(C(=O)c1c[nH]c(=O)c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c1-27-12-4-11-24(14-15-7-9-16(22)10-8-15)21(26)19-13-23-20(25)18-6-3-2-5-17(18)19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,23,25)
• InChIKey: FYWCLZPOQRBVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3358848
• LogD (pH = 7.4): 2.3358605
• Log P: 2.3358858
• 摩尔折射率: 101.7885 cm^3
• 极化性: 38.151455 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7