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

• ChemBase编号: 472599
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18N2O3/c23-20(18-12-17(22-25-18)15-7-2-1-3-8-15)21-13-19-16-9-5-4-6-14(16)10-11-24-19/h1-9,12,19H,10-11,13H2,(H,21,23)
• InChIKey: HGGPWYKEYISMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1423373
• LogD (pH = 7.4): 3.1423202
• Log P: 3.1423376
• 摩尔折射率: 94.7527 cm^3
• 极化性: 36.945087 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: 2.01
• LOG S: -3.35
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4