(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(6-methylheptan-2-yl)butanamide

• ChemBase编号: 221481
• 分子式: C25H38N4O5
• 平均质量: 474.59302
• 单一同位素质量: 474.28422034
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C(C)C
• InChI: InChI=1S/C25H38N4O5/c1-15(2)9-8-10-17(5)27-24(31)23(16(3)4)28-22(30)13-29-14-26-19-12-21(34-7)20(33-6)11-18(19)25(29)32/h11-12,14-17,23H,8-10,13H2,1-7H3,(H,27,31)(H,28,30)/t17?,23-/m0/s1
• InChIKey: NRHXOVOSJROBKS-VXLWULRPSA-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]-3-methyl-N-(6-methylheptan-2-yl)butanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(6-methylheptan-2-yl)butanamide

登记号

• PubChem SID: 164277391
• PubChem CID: 42648820

理论计算性质

• Acid pKa: 12.117582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7948852
• LogD (pH = 7.4): 2.795385
• Log P: 2.7953987
• 摩尔折射率: 131.862 cm^3
• 极化性: 50.094326 Å^3
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 12
• 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