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

• ChemBase编号: 689308
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C1CCOCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C1CCOCC1)C
• InChI: InChI=1S/C19H24N2O4/c1-13-17(12-21(2)16-8-10-24-11-9-16)20-18(25-13)14-4-6-15(7-5-14)19(22)23-3/h4-7,16H,8-12H2,1-3H3
• InChIKey: QSQFJHYZDSKTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl(oxan-4-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl(oxan-4-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[methyl(tetrahydro-2H-pyran-4-yl)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): -0.55705285
• LogD (pH = 7.4): 1.2162971
• Log P: 2.1270006
• 摩尔折射率: 105.54 cm^3
• 极化性: 37.15087 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: 1.6
• LOG S: -2.49
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5