N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 450428
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C1(ON=C(C1)Cc1ccc(cc1)OC)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H24N2O5/c1-26-17-8-6-15(7-9-17)12-16-13-21(29-24-16)22(25)23-11-10-18-14-27-19-4-2-3-5-20(19)28-18/h2-9,18,21H,10-14H2,1H3,(H,23,25)
• InChIKey: LGRPCQFRFNZSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.57264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6475909
• LogD (pH = 7.4): 2.6499536
• Log P: 2.649984
• 摩尔折射率: 105.955 cm^3
• 极化性: 41.556007 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.22
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6