2-(5-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 642286
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H22N4O5/c25-18-11-29-17-2-1-12(7-16(17)21-18)8-19(26)24-5-3-13(4-6-24)15-9-14(22-23-15)10-20(27)28/h1-2,7,9,13H,3-6,8,10-11H2,(H,21,25)(H,22,23)(H,27,28)
• InChIKey: OSVZJBQJPCESCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.05962
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.98236406
• LogD (pH = 7.4): -2.652452
• Log P: 0.47379094
• 摩尔折射率: 105.1114 cm^3
• 极化性: 39.2198 Å^3
• 极化表面积: 124.62 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: 3
• Log P: -0.37
• LOG S: -3.1
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 5