4-oxo-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 337312
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H17N5O3/c1-8(2)12-20-16(24-21-12)9(3)17-15(23)13-18-11-7-5-4-6-10(11)14(22)19-13/h4-9H,1-3H3,(H,17,23)(H,18,19,22)
• InChIKey: IVCILNACNUOTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.781581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8687327
• LogD (pH = 7.4): 1.7352026
• Log P: 1.8708029
• 摩尔折射率: 88.7791 cm^3
• 极化性: 31.951216 Å^3
• 极化表面积: 109.48 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.5
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 4