(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylpentanamide

• ChemBase编号: 222717
• 分子式: C23H28N4O6
• 平均质量: 456.49162
• 单一同位素质量: 456.20088464
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1occc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccco1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C23H28N4O6/c1-5-14(2)21(22(29)24-11-15-7-6-8-33-15)26-20(28)12-27-13-25-17-10-19(32-4)18(31-3)9-16(17)23(27)30/h6-10,13-14,21H,5,11-12H2,1-4H3,(H,24,29)(H,26,28)/t14?,21-/m0/s1
• InChIKey: VFPKWEJDBNAVDV-YNNZGITBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylpentanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-3-methylpentanamide

登记号

• PubChem SID: 164278627
• PubChem CID: 42649068

理论计算性质

• Acid pKa: 11.554988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1075429
• LogD (pH = 7.4): 1.1080233
• Log P: 1.1080568
• 摩尔折射率: 121.4235 cm^3
• 极化性: 45.565613 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 10
• 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