methyl 4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 396876
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(noc1CN(Cc1nc(sc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-14(10-25-11)8-21(2)9-15-19-16(20-24-15)12-4-6-13(7-5-12)17(22)23-3/h4-7,10H,8-9H2,1-3H3
• InChIKey: OKFPFETWJOIFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7524288
• LogD (pH = 7.4): 2.9761932
• Log P: 2.9799423
• 摩尔折射率: 105.7197 cm^3
• 极化性: 36.350952 Å^3
• 极化表面积: 81.35 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: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.6
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6