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

• ChemBase编号: 771046
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N3O3/c1-17(9-4-5-11-23-17)16(22)18-10-8-14-19-13-7-3-2-6-12(13)15(21)20-14/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: RQVLZXYKMRQLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2228142
• LogD (pH = 7.4): 1.2250952
• Log P: 1.2261368
• 摩尔折射率: 87.9468 cm^3
• 极化性: 32.752773 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4