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

• ChemBase编号: 430498
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C1CCOC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-16(10-20(2)15-8-9-23-11-15)19-17(24-12)13-4-6-14(7-5-13)18(21)22-3/h4-7,15H,8-11H2,1-3H3
• InChIKey: SPMIPPMQGPQAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl(oxolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl(oxolan-3-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[methyl(tetrahydro-3-furanyl)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): 0.34622765
• LogD (pH = 7.4): 1.8469483
• Log P: 2.0670407
• 摩尔折射率: 100.6746 cm^3
• 极化性: 35.31195 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.98
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5