3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 203685
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O3/c1-25-13-6-7-16-15(10-13)12(11-20-16)8-9-22-18(23)14-4-2-3-5-17(14)21-19(22)24/h2-7,10-11,20H,8-9H2,1H3,(H,21,24)
• InChIKey: QADKMWZZFRSYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164259595
• PubChem CID: 1766825

理论计算性质

• Acid pKa: 11.427865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5748482
• LogD (pH = 7.4): 3.57481
• Log P: 3.5748487
• 摩尔折射率: 95.5901 cm^3
• 极化性: 36.458996 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 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