N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 447671
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H19N3O5/c1-24(12-20-22-17-8-3-4-9-19(17)28-20)21(25)18-11-16(29-23-18)13-27-15-7-5-6-14(10-15)26-2/h3-11H,12-13H2,1-2H3
• InChIKey: RUOJWEUWBRIIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-5-[(3-methoxyphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4950244
• LogD (pH = 7.4): 2.495025
• Log P: 2.495025
• 摩尔折射率: 104.021 cm^3
• 极化性: 40.574028 Å^3
• 极化表面积: 90.83 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: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.27
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6