2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline

• ChemBase编号: 613376
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(nc2c(cc1C)cccc2)Oc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1nc2ccccc2cc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-13-17-7-3-4-8-20(17)23-22(16)26-19-9-10-21(25-2)18(14-19)15-24-11-5-6-12-24/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3
• InChIKey: XXEKRJTUWCHZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
• IUPAC传统名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
• 别名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.323184
• LogD (pH = 7.4): 4.0970135
• Log P: 4.9285893
• 摩尔折射率: 104.1217 cm^3
• 极化性: 41.612743 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.56
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5