4-[5-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 779521
• 分子式: C19H15N5O4
• 平均质量: 377.3535
• 单一同位素质量: 377.11240399
• SMILES: n1c(noc1CNCc1[nH]c(=O)c2c(n1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H15N5O4/c25-18-13-3-1-2-4-14(13)21-15(22-18)9-20-10-16-23-17(24-28-16)11-5-7-12(8-6-11)19(26)27/h1-8,20H,9-10H2,(H,26,27)(H,21,22,25)
• InChIKey: IJMAVTVSCDGVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({[(4-oxo-3H-quinazolin-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.703585
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.13555074
• LogD (pH = 7.4): -1.5772171
• Log P: 0.23751108
• 摩尔折射率: 112.7472 cm^3
• 极化性: 37.54923 Å^3
• 极化表面积: 129.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 134.0 Å^2
• 可自由旋转的化学键: 6