3-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 662743
• 分子式: C17H14N4O4S
• 平均质量: 370.38246
• 单一同位素质量: 370.07357595
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N4O4S/c22-15-9-24-13-6-10(3-4-12(13)19-15)17(23)18-8-14-20-16(25-21-14)7-11-2-1-5-26-11/h1-6H,7-9H2,(H,18,23)(H,19,22)
• InChIKey: BNXJNAOQIPQZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 3-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 3-oxo-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.365384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7783357
• LogD (pH = 7.4): 1.7782909
• Log P: 1.7783363
• 摩尔折射率: 95.5921 cm^3
• 极化性: 34.69886 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: 0.43
• LOG S: -2.27
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5