3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 219387
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O4/c1-30-15-6-7-16-14(13-24-19(16)12-15)8-10-23-20(27)9-11-26-21(28)17-4-2-3-5-18(17)25-22(26)29/h2-7,12-13,24H,8-11H2,1H3,(H,23,27)(H,25,29)
• InChIKey: RMZQJBOHQHDGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164275297
• PubChem CID: 16409290

理论计算性质

• Acid pKa: 11.427224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7065775
• LogD (pH = 7.4): 2.7065394
• Log P: 2.7065783
• 摩尔折射率: 113.093 cm^3
• 极化性: 43.198704 Å^3
• 极化表面积: 103.53 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