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

• ChemBase编号: 702804
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C19H24N2O3/c1-6-21(11-13(2)3)12-17-14(4)24-18(20-17)15-7-9-16(10-8-15)19(22)23-5/h7-10H,2,6,11-12H2,1,3-5H3
• InChIKey: KCECZAABYRSZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-5-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): 1.3183242
• LogD (pH = 7.4): 3.0229335
• Log P: 3.4972334
• 摩尔折射率: 105.2578 cm^3
• 极化性: 36.942886 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6