N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 222609
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)CCOC
• Canonical SMILES: COCCn1c(nc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-29-13-12-26-20(25-19-9-5-3-7-17(19)22(26)28)21(27)23-11-10-15-14-24-18-8-4-2-6-16(15)18/h2-9,14,24H,10-13H2,1H3,(H,23,27)
• InChIKey: YQHMACVMJUHESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide

登记号

• PubChem SID: 164278519
• PubChem CID: 39378287

理论计算性质

• Acid pKa: 14.515922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4383645
• LogD (pH = 7.4): 2.438365
• Log P: 2.438365
• 摩尔折射率: 112.298 cm^3
• 极化性: 42.7203 Å^3
• 极化表面积: 86.79 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