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

• ChemBase编号: 850219
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11(2)16-9-14(18-22-16)17(20)19(3)10-13-8-12-6-4-5-7-15(12)21-13/h4-7,9,11,13H,8,10H2,1-3H3
• InChIKey: IMQHSILEJMYESA-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-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-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): 2.8523958
• LogD (pH = 7.4): 2.8523958
• Log P: 2.8523958
• 摩尔折射率: 83.6771 cm^3
• 极化性: 31.521708 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4