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

• ChemBase编号: 789297
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c24-21(22-12-19-17-9-5-4-6-15(17)10-11-25-19)18-13-27-20(23-18)14-26-16-7-2-1-3-8-16/h1-9,13,19H,10-12,14H2,(H,22,24)
• InChIKey: SZBXBJWCPHMKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.11123 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.180149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7924254
• LogD (pH = 7.4): 2.792419
• Log P: 2.7924254
• 摩尔折射率: 99.4092 cm^3

Provided by Chembridge

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.7