N-(2-oxopyrrolidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 783631
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H16N4O4/c23-17-12(6-8-20-17)22-18(24)13-9-26-15(21-13)10-25-14-5-1-3-11-4-2-7-19-16(11)14/h1-5,7,9,12H,6,8,10H2,(H,20,23)(H,22,24)
• InChIKey: IKNNQMUMWOZNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-oxopyrrolidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-oxopyrrolidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1533165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16710997
• LogD (pH = 7.4): 0.16801624
• Log P: 0.16803469
• 摩尔折射率: 90.1398 cm^3
• 极化性: 35.753056 Å^3
• 极化表面积: 106.35 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: 2
• Log P: -2.33
• LOG S: -1.09
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5