2-(2-methoxyethyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 539286
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: n1c(oc2c1ccc(C(=O)NCCOc1nonc1C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N4O5/c1-10-16(20-25-19-10)23-8-6-17-15(21)11-3-4-12-13(9-11)24-14(18-12)5-7-22-2/h3-4,9H,5-8H2,1-2H3,(H,17,21)
• InChIKey: MPBOPPAZBOBCKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53885734
• LogD (pH = 7.4): 0.5388602
• Log P: 0.53886026
• 摩尔折射率: 88.1195 cm^3
• 极化性: 33.73234 Å^3
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 8