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

• ChemBase编号: 218934
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-20(23-12-11-15-14-24-18-8-3-1-6-16(15)18)10-5-13-26-21(28)17-7-2-4-9-19(17)25-22(26)29/h1-4,6-9,14,24H,5,10-13H2,(H,23,27)(H,25,29)
• InChIKey: XKQZYGITXGILJH-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-(1H-indol-3-yl)ethyl]butanamide
• IUPAC传统名: 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

登记号

• PubChem SID: 164274844
• PubChem CID: 4670567

理论计算性质

• Acid pKa: 11.429107
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1529098
• LogD (pH = 7.4): 3.152872
• Log P: 3.1529107
• 摩尔折射率: 111.3848 cm^3
• 极化性: 42.517677 Å^3
• 极化表面积: 94.3 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