N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 827055
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1[nH]c2c(c1CCC(=O)NCCOc1c3nc(ccc3ccc1)C)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H26N4O2/c1-15-9-10-16-5-4-8-20(22(16)24-15)28-14-13-23-21(27)12-11-19-17-6-2-3-7-18(17)25-26-19/h4-5,8-10H,2-3,6-7,11-14H2,1H3,(H,23,27)(H,25,26)
• InChIKey: FGZMTJUMJSONGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.202046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7957222
• LogD (pH = 7.4): 2.7997668
• Log P: 2.7998185
• 摩尔折射率: 108.5278 cm^3
• 极化性: 42.68593 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.47
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7