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

• ChemBase编号: 610821
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(Oc3ccccc3)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N2O4S/c1-3-13-26(20-12-14-31(27,28)17-20)16-23-18(2)29-24(25-23)19-8-7-11-22(15-19)30-21-9-5-4-6-10-21/h3-11,15,20H,1,12-14,16-17H2,2H3
• InChIKey: OOFJRPIGFVJAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-2-(3-phenoxyphenyl)-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-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.982974
• LogD (pH = 7.4): 3.1709483
• Log P: 3.173958
• 摩尔折射率: 130.9937 cm^3
• 极化性: 48.13421 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.56
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8