4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide

• ChemBase编号: 224844
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O2/c1-16-26-21-11-5-3-9-19(21)23(29)27(16)14-13-24-22(28)12-6-7-17-15-25-20-10-4-2-8-18(17)20/h2-5,8-11,15,25H,6-7,12-14H2,1H3,(H,24,28)
• InChIKey: VYAFVOQVHTVTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]butanamide

登记号

• PubChem SID: 164280754
• PubChem CID: 52905371

理论计算性质

• Acid pKa: 15.468702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8379388
• LogD (pH = 7.4): 2.841177
• Log P: 2.8412185
• 摩尔折射率: 114.6906 cm^3
• 极化性: 43.88071 Å^3
• 极化表面积: 77.56 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