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

• ChemBase编号: 696325
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)CCC1CCCCO1
• InChI: InChI=1S/C17H21N3O3/c1-20(10-9-12-6-4-5-11-23-12)17(22)15-18-14-8-3-2-7-13(14)16(21)19-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,18,19,21)
• InChIKey: OYNPPZPTSKNUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-methyl-4-oxo-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7693233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2944937
• LogD (pH = 7.4): 1.1627203
• Log P: 1.2965616
• 摩尔折射率: 88.5215 cm^3
• 极化性: 32.751575 Å^3
• 极化表面积: 71.0 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: 1.04
• LOG S: -2.39
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4