N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 641919
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(C(=O)c1nc(=O)[nH]c2c1cccc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H19N5O3/c1-23(10-14-20-16(26-22-14)11-6-2-3-7-11)17(24)15-12-8-4-5-9-13(12)19-18(25)21-15/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,21,25)
• InChIKey: BJNJHZPCOLFEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.065855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.637538
• LogD (pH = 7.4): 2.6366456
• Log P: 2.6375494
• 摩尔折射率: 96.1494 cm^3
• 极化性: 35.095623 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 0.18
• LOG S: -3.96
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4