2-{3-cyclopentyl-5-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 440450
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)CN1c2c(OCC1=O)ccc(c2)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CN1C(=O)COc2c1cc(C)cc2)C1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-12-6-7-15-14(8-12)22(17(24)11-27-15)9-16-20-19(13-4-2-3-5-13)21-23(16)10-18(25)26/h6-8,13H,2-5,9-11H2,1H3,(H,25,26)
• InChIKey: GONOSUHICKIJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.424199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27979964
• LogD (pH = 7.4): -1.0920727
• Log P: 2.3502414
• 摩尔折射率: 108.3095 cm^3
• 极化性: 36.950687 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: 2.7
• LOG S: -4.21
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5