{2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 825840
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)Oc1c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1nc2c(C)cccc2cc1CO)CN1CCCC1
• InChI: InChI=1S/C23H26N2O3/c1-16-6-5-7-18-13-19(15-26)23(24-22(16)18)28-21-12-17(8-9-20(21)27-2)14-25-10-3-4-11-25/h5-9,12-13,26H,3-4,10-11,14-15H2,1-2H3
• InChIKey: QRUBUFPXQXJBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol
• 别名: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.372441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3885108
• LogD (pH = 7.4): 3.155705
• Log P: 4.1612396
• 摩尔折射率: 110.9376 cm^3
• 极化性: 44.03901 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.16
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6