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

• ChemBase编号: 471364
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C20H23N3O3S/c1-12-11-27-19(21-12)13(2)23(4)10-17-14(3)26-18(22-17)15-6-8-16(9-7-15)20(24)25-5/h6-9,11,13H,10H2,1-5H3
• InChIKey: PKSPRSFWEWAHKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5885265
• LogD (pH = 7.4): 3.298841
• Log P: 3.3223813
• 摩尔折射率: 115.2979 cm^3
• 极化性: 40.79416 Å^3
• 极化表面积: 68.46 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: 3.12
• LOG S: -3.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6