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

• ChemBase编号: 367043
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1cc2cc([nH]c2cc1)C
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C19H17N3O2/c1-12-8-14-9-13(6-7-15(14)21-12)10-22-11-20-16-4-3-5-17(24-2)18(16)19(22)23/h3-9,11,21H,10H2,1-2H3
• InChIKey: LZHPYXQHPMUJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[(2-methyl-1H-indol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methoxy-3-[(2-methyl-1H-indol-5-yl)methyl]quinazolin-4-one
• 别名: 5-methoxy-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.813312
• LogD (pH = 7.4): 2.8135402
• Log P: 2.813543
• 摩尔折射率: 95.1081 cm^3
• 极化性: 35.90141 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.11
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3