6,7-dimethoxy-3-[(2-methyl-1H-indol-5-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 403319
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)Cc1cc2cc([nH]c2cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C20H19N3O3/c1-12-6-14-7-13(4-5-16(14)22-12)10-23-11-21-17-9-19(26-3)18(25-2)8-15(17)20(23)24/h4-9,11,22H,10H2,1-3H3
• InChIKey: DRUKYCXPXLRSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-[(2-methyl-1H-indol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-dimethoxy-3-[(2-methyl-1H-indol-5-yl)methyl]quinazolin-4-one
• 别名: 6,7-dimethoxy-3-[(2-methyl-1H-indol-5-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.587198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6553774
• LogD (pH = 7.4): 2.6558654
• Log P: 2.6558719
• 摩尔折射率: 101.5713 cm^3
• 极化性: 38.408928 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4