methyl 4-[5-methyl-4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 567476
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(c1sccc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C20H22N2O3S/c1-13(18-6-5-11-26-18)22(3)12-17-14(2)25-19(21-17)15-7-9-16(10-8-15)20(23)24-4/h5-11,13H,12H2,1-4H3
• InChIKey: QGZCDPZMLXCUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1684294
• LogD (pH = 7.4): 3.8297365
• Log P: 4.2197437
• 摩尔折射率: 112.9858 cm^3
• 极化性: 39.90283 Å^3
• 极化表面积: 55.57 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: 3.92
• LOG S: -4.21
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6