7-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 674856
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(c1ccccn1)C1CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O3/c1-24(20(13-5-6-13)16-4-2-3-7-22-16)11-15-8-14-9-18-19(27-12-26-18)10-17(14)23-21(15)25/h2-4,7-10,13,20H,5-6,11-12H2,1H3,(H,23,25)
• InChIKey: VJXMPOSNSPDGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[[cyclopropyl(pyridin-2-yl)methyl](methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49944106
• LogD (pH = 7.4): 2.1868443
• Log P: 2.6247077
• 摩尔折射率: 102.5255 cm^3
• 极化性: 39.15366 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.19
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5