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

• ChemBase编号: 219352
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O4/c1-31-16-8-9-17-15(14-25-20(17)13-16)10-11-24-21(28)7-4-12-27-22(29)18-5-2-3-6-19(18)26-23(27)30/h2-3,5-6,8-9,13-14,25H,4,7,10-12H2,1H3,(H,24,28)(H,26,30)
• InChIKey: KHANJQHEPRLWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275262
• PubChem CID: 16409260

理论计算性质

• Acid pKa: 11.429091
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9952385
• LogD (pH = 7.4): 2.9952009
• Log P: 2.9952395
• 摩尔折射率: 117.848 cm^3
• 极化性: 45.03824 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 8
• 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