2-(3-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 711228
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1oc(cc1)C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H20N2O4/c1-14-7-9-18(27-14)13-24(2)22(25)16-8-10-19-20(12-16)28-21(23-19)15-5-4-6-17(11-15)26-3/h4-12H,13H2,1-3H3
• InChIKey: PDUXEELXNVYUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.469237
• LogD (pH = 7.4): 3.4692378
• Log P: 3.4692378
• 摩尔折射率: 115.3129 cm^3
• 极化性: 41.358704 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.02
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4