2-{3-cyclopentyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 322984
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1c(=O)oc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C17H18N4O4/c22-15(23)10-21-14(18-16(19-21)11-5-1-2-6-11)9-20-12-7-3-4-8-13(12)25-17(20)24/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,22,23)
• InChIKey: GXABNMXHHXJDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.384276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10311413
• LogD (pH = 7.4): -1.2105373
• Log P: 2.0174527
• 摩尔折射率: 98.7074 cm^3
• 极化性: 33.359776 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.06
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 5