N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 514670
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1oc(cc1CNC(=O)C1Cc2c(OC1)cccc2)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)7-16-9-15(20-23-16)10-19-18(21)14-8-13-5-3-4-6-17(13)22-11-14/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: TYFITHIRAQAJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.587301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.719578
• LogD (pH = 7.4): 2.7195787
• Log P: 2.719579
• 摩尔折射率: 87.5923 cm^3
• 极化性: 33.560062 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5