7-fluoro-2-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 714617
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H18FN3O/c1-13-18-12-15(21)7-6-14(18)8-11-24(13)20(25)17-5-3-2-4-16(17)19-22-9-10-23-19/h2-7,9-10,12-13H,8,11H2,1H3,(H,22,23)
• InChIKey: ZARRJTPYVYOYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-2-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-2-[2-(1H-imidazol-2-yl)benzoyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.354018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9356945
• LogD (pH = 7.4): 3.482248
• Log P: 3.501177
• 摩尔折射率: 105.5436 cm^3
• 极化性: 36.11701 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.34
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2