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

• ChemBase编号: 613907
• 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(c(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1nc2ccccc2cc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-13-17-7-3-4-8-20(17)23-22(16)26-19-10-9-18(21(14-19)25-2)15-24-11-5-6-12-24/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3
• InChIKey: ODAKYMYKBCZUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
• IUPAC传统名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
• 别名: 2-[3-methoxy-4-(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): 2.2123783
• LogD (pH = 7.4): 3.9843218
• Log P: 4.9285893
• 摩尔折射率: 104.1217 cm^3
• 极化性: 41.613605 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: 4.28
• LOG S: -4.39
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5