1-methyl-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 224732
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCn1c(=O)c2c(nc1C)cccc2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-23-18-9-5-3-8-16(18)21(27)25(14)12-11-22-20(26)17-13-24(2)19-10-6-4-7-15(17)19/h3-10,13H,11-12H2,1-2H3,(H,22,26)
• InChIKey: KNNLDNYGVMYACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]indole-3-carboxamide

登记号

• PubChem SID: 164280642
• PubChem CID: 52905255

理论计算性质

• Acid pKa: 15.165005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.192312
• LogD (pH = 7.4): 2.1955504
• Log P: 2.195592
• 摩尔折射率: 106.3339 cm^3
• 极化性: 39.901398 Å^3
• 极化表面积: 66.7 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