2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 226004
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCC1CCOCC1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCC1CCOCC1)C
• InChI: InChI=1S/C19H25N3O5/c1-12-21-15-9-17(26-3)16(25-2)8-14(15)19(24)22(12)11-18(23)20-10-13-4-6-27-7-5-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,20,23)
• InChIKey: SQRQMSTVRNIAJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281914
• PubChem CID: 71691994

理论计算性质

• Acid pKa: 14.682886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0024578338
• LogD (pH = 7.4): -0.0017316462
• Log P: -0.001722359
• 摩尔折射率: 101.31 cm^3
• 极化性: 37.837585 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 6
• 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