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

• ChemBase编号: 736839
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c1-15-7-8-18(11-16(15)2)28-14-19-12-21(25-29-19)23(26)24-13-22-20-6-4-3-5-17(20)9-10-27-22/h3-8,11-12,22H,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: OPGAKPJNFIECIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0887566
• LogD (pH = 7.4): 4.08875
• Log P: 4.088757
• 摩尔折射率: 110.7747 cm^3
• 极化性: 41.63872 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.16
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6