methyl 4-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 601216
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H24N2O5S/c1-4-10-22(17-9-11-28(24,25)13-17)12-18-14(2)27-19(21-18)15-5-7-16(8-6-15)20(23)26-3/h4-8,17H,1,9-13H2,2-3H3
• InChIKey: YHAKVINYUUGHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4868988
• LogD (pH = 7.4): 1.6741521
• Log P: 1.6771479
• 摩尔折射率: 116.7782 cm^3
• 极化性: 42.24987 Å^3
• 极化表面积: 89.71 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: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.36
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7