N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 481463
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11(2)15-9-14(19-22-15)17(20)18-10-16-13-6-4-3-5-12(13)7-8-21-16/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: YJIXEBKRMJEAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.365336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6621675
• LogD (pH = 7.4): 2.6621635
• Log P: 2.6621675
• 摩尔折射率: 83.8843 cm^3
• 极化性: 31.456825 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.57
• LOG S: -3.59
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4