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

• ChemBase编号: 222607
• 分子式: C22H30N4O5S
• 平均质量: 462.5624
• 单一同位素质量: 462.19369108
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC1CCCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCC1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H30N4O5S/c1-30-18-10-15-17(11-19(18)31-2)23-13-26(22(15)29)12-20(27)25-16(8-9-32-3)21(28)24-14-6-4-5-7-14/h10-11,13-14,16H,4-9,12H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
• InChIKey: QNUIJIQYBFDGDP-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278517
• PubChem CID: 39378285

理论计算性质

• Acid pKa: 11.926936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9968897
• LogD (pH = 7.4): 0.99738544
• Log P: 0.9974033
• 摩尔折射率: 124.3253 cm^3
• 极化性: 46.94062 Å^3
• 极化表面积: 109.33 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