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

• ChemBase编号: 750649
• 分子式: C22H19ClN2O3
• 平均质量: 394.85086
• 单一同位素质量: 394.10842016
• SMILES: n1c(c(CN2C(C=CC2)CO)cc2c1cc1c(c2)OCO1)c1ccc(cc1)Cl
• Canonical SMILES: OCC1C=CCN1Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClN2O3/c23-17-5-3-14(4-6-17)22-16(11-25-7-1-2-18(25)12-26)8-15-9-20-21(28-13-27-20)10-19(15)24-22/h1-6,8-10,18,26H,7,11-13H2
• InChIKey: VLTNTYCMHVQKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(4-chlorophenyl)-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-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: (1-{[6-(4-chlorophenyl)[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: 15.069298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3175862
• LogD (pH = 7.4): 3.0880847
• Log P: 4.058007
• 摩尔折射率: 108.17 cm^3
• 极化性: 44.449898 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.8
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4