2-(2-methoxyethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 748137
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: n1c(occ1CNC(=O)c1cc2oc(nc2cc1)CCOC)c1ccccc1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-26-10-9-19-24-17-8-7-15(11-18(17)28-19)20(25)22-12-16-13-27-21(23-16)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)
• InChIKey: XRVDRDUUAJAHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.176268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3527405
• LogD (pH = 7.4): 2.352744
• Log P: 2.3527443
• 摩尔折射率: 112.1931 cm^3
• 极化性: 40.485596 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7