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

• ChemBase编号: 323845
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c1-10-15(11(2)21-18-10)16(19)17-9-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,14H,7-9H2,1-2H3,(H,17,19)
• InChIKey: PSLFZGDTEKPAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5201828
• LogD (pH = 7.4): 1.5201917
• Log P: 1.5201923
• 摩尔折射率: 79.8522 cm^3
• 极化性: 29.541271 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: 1.75
• LOG S: -2.78
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3