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

• ChemBase编号: 471546
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(c(cc2)OC)C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H26N2O4S/c1-5-9-22(17-8-10-27(23,24)13-17)12-18-15(3)26-20(21-18)16-6-7-19(25-4)14(2)11-16/h5-7,11,17H,1,8-10,12-13H2,2-4H3
• InChIKey: NWCPQNGOLZXCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(4-methoxy-3-methylphenyl)-5-methyl-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-methoxy-3-methylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8364254
• LogD (pH = 7.4): 2.026372
• Log P: 2.029421
• 摩尔折射率: 116.2573 cm^3
• 极化性: 42.090668 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 2.13
• LOG S: -2.44
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6