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

• ChemBase编号: 222582
• 分子式: C22H26N4O6S
• 平均质量: 474.53004
• 单一同位素质量: 474.15730557
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1occc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccco1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H26N4O6S/c1-30-18-9-15-17(10-19(18)31-2)24-13-26(22(15)29)12-20(27)25-16(6-8-33-3)21(28)23-11-14-5-4-7-32-14/h4-5,7,9-10,13,16H,6,8,11-12H2,1-3H3,(H,23,28)(H,25,27)/t16-/m0/s1
• InChIKey: YLOQDQWSUFNPHK-INIZCTEOSA-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)-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)-4-(methylsulfanyl)butanamide

登记号

• PubChem SID: 164278492
• PubChem CID: 39378264

理论计算性质

• Acid pKa: 11.535429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4269074
• LogD (pH = 7.4): 0.42738658
• Log P: 0.42742124
• 摩尔折射率: 124.9156 cm^3
• 极化性: 46.801254 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 11
• 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