(1-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 357693
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(nc2c(cc1CN1C(C=CC1)CO)cc1c(c2)OCO1)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCC1C=CCN1Cc1cc2cc3OCOc3cc2nc1c1cccc(c1OC)OC
• InChI: InChI=1S/C24H24N2O5/c1-28-20-7-3-6-18(24(20)29-2)23-16(12-26-8-4-5-17(26)13-27)9-15-10-21-22(31-14-30-21)11-19(15)25-23/h3-7,9-11,17,27H,8,12-14H2,1-2H3
• InChIKey: VNFZBKKLWVMUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: (1-{[6-(2,3-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.069297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6345669
• LogD (pH = 7.4): 2.4025617
• Log P: 3.1386197
• 摩尔折射率: 116.2916 cm^3
• 极化性: 47.625145 Å^3
• 极化表面积: 73.28 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: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.94
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6