N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 326785
• 分子式: C19H14ClN3O3S
• 平均质量: 399.85076
• 单一同位素质量: 399.04444
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H14ClN3O3S/c20-17-7-6-14(27-17)10-22-19(24)15-9-13(26-23-15)11-25-16-5-1-3-12-4-2-8-21-18(12)16/h1-9H,10-11H2,(H,22,24)
• InChIKey: IQOYEEUXUVMSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.019617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8488789
• LogD (pH = 7.4): 3.8497896
• Log P: 3.8498106
• 摩尔折射率: 101.4449 cm^3
• 极化性: 39.92372 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6