N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 562215
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1oc(cc1CNC(=O)c1cc2c(OCCC2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)8-16-10-15(20-23-16)11-19-18(21)14-5-6-17-13(9-14)4-3-7-22-17/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,19,21)
• InChIKey: NQHKMAWQFNRPLQ-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-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.841897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9985087
• LogD (pH = 7.4): 2.99851
• Log P: 2.99851
• 摩尔折射率: 88.7626 cm^3
• 极化性: 33.270424 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: 3.28
• LOG S: -4.29
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5