N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 395564
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1oc(cc1C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1onc(c1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-11-6-14(21-18-11)8-16(19)17-9-12-7-13-4-2-3-5-15(13)20-10-12/h2-6,12H,7-10H2,1H3,(H,17,19)
• InChIKey: YNUXXSRIFBYGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.885878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2320992
• LogD (pH = 7.4): 1.232104
• Log P: 1.232104
• 摩尔折射率: 78.4675 cm^3
• 极化性: 29.884895 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: 1.21
• LOG S: -2.32
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4