methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate

• ChemBase编号: 213385
• 分子式: C20H19N3O7
• 平均质量: 413.38076
• 单一同位素质量: 413.12229996
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)OC
• InChI: InChI=1S/C20H19N3O7/c1-28-15-8-12(19(26)30-3)14(9-16(15)29-2)21-17(24)10-23-18(25)11-6-4-5-7-13(11)22-20(23)27/h4-9H,10H2,1-3H3,(H,21,24)(H,22,27)
• InChIKey: PHDSMTXYYXEWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164269295
• PubChem CID: 4967192

理论计算性质

• Acid pKa: 10.887097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8710415
• LogD (pH = 7.4): 2.8709047
• Log P: 2.8710432
• 摩尔折射率: 107.9864 cm^3
• 极化性: 39.551445 Å^3
• 极化表面积: 123.27 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