N-[(cyclopropylcarbamoyl)methyl]-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 221575
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NC1CC1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C17H20N4O5/c1-25-13-5-11-12(6-14(13)26-2)19-9-21(17(11)24)8-16(23)18-7-15(22)20-10-3-4-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: WQBSEQPLOIDRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(cyclopropylcarbamoyl)methyl]-2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(cyclopropylcarbamoyl)methyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164277485
• PubChem CID: 29147708

理论计算性质

• Acid pKa: 11.8713045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1124402
• LogD (pH = 7.4): -1.1119461
• Log P: -1.1119266
• 摩尔折射率: 93.5407 cm^3
• 极化性: 34.73288 Å^3
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds