4-oxo-N-(oxolan-2-ylmethyl)-N-propyl-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 836941
• 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(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1nc2ccccc2c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C17H21N3O3/c1-2-9-20(11-12-6-5-10-23-12)17(22)15-18-14-8-4-3-7-13(14)16(21)19-15/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,19,21)
• InChIKey: GJUIVCVMKYHAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(oxolan-2-ylmethyl)-N-propyl-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-(oxolan-2-ylmethyl)-N-propyl-3H-quinazoline-2-carboxamide
• 别名: 4-oxo-N-propyl-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7616277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6692469
• LogD (pH = 7.4): 1.5355532
• Log P: 1.6713636
• 摩尔折射率: 88.3277 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.51
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5