7-fluoro-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 612108
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CCCO)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OCCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1ccccc1OC
• InChI: InChI=1S/C22H23FN2O3/c1-15-12-19(18-9-8-17(23)13-20(18)24-15)22(27)25(10-5-11-26)14-16-6-3-4-7-21(16)28-2/h3-4,6-9,12-13,26H,5,10-11,14H2,1-2H3
• InChIKey: JQGCDCCTCGLPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 105.8925 cm^3
• 极化性: 41.284935 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6384988
• LogD (pH = 7.4): 2.6396103
• Log P: 2.6396246

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.08