N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 461324
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)8-14-10-16(19-23-14)18(21)20(3)11-15-9-13-6-4-5-7-17(13)22-15/h4-7,10,12,15H,8-9,11H2,1-3H3
• InChIKey: CIMJIOIUVKQHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isobutyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2190106
• LogD (pH = 7.4): 3.2190106
• Log P: 3.2190106
• 摩尔折射率: 88.3551 cm^3
• 极化性: 33.358814 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5