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

• ChemBase编号: 336922
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)oncc1
• Canonical SMILES: O=C(c1ccno1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H14N2O3/c17-14(13-5-6-16-19-13)15-8-10-7-11-3-1-2-4-12(11)18-9-10/h1-6,10H,7-9H2,(H,15,17)
• InChIKey: XSIXYXJBNCVFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.426622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1205679
• LogD (pH = 7.4): 1.1205323
• Log P: 1.1205684
• 摩尔折射率: 69.8246 cm^3
• 极化性: 26.094442 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.83
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3