3-({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 549535
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(cc2)c2ccccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O3S/c1-3-14-26(22-13-15-30(27,28)17-22)16-23-18(2)29-24(25-23)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h3-12,22H,1,13-17H2,2H3
• InChIKey: PILOSSHEQNVMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1289668
• LogD (pH = 7.4): 3.317868
• Log P: 3.3208961
• 摩尔折射率: 129.8891 cm^3
• 极化性: 48.780697 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.92
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7