N-(6-methoxy-2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 639800
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(c2c(nc(c1)C)ccc(c2)OC)NC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)C)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18N2O4/c1-12-9-17(15-11-14(24-2)4-5-16(15)21-12)22-20(23)13-3-6-18-19(10-13)26-8-7-25-18/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23)
• InChIKey: DCLYANFVKAZKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(6-methoxy-2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-(6-methoxy-2-methyl-4-quinolinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.616296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2629795
• LogD (pH = 7.4): 2.6996183
• Log P: 2.7096167
• 摩尔折射率: 97.5249 cm^3
• 极化性: 38.13371 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.32
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 3