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

• ChemBase编号: 732520
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-14-13-15-7-3-6-10-18(15)25(14)12-11-24(2)21(27)19-22-17-9-5-4-8-16(17)20(26)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: ZEPSMGFRMPUEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7675133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6950917
• LogD (pH = 7.4): 2.5628684
• Log P: 2.6971645
• 摩尔折射率: 106.0223 cm^3
• 极化性: 40.11237 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.22
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4