methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 415926
• 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)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H24N2O4/c1-12-9-21(10-13(2)24-12)11-17-14(3)25-18(20-17)15-5-7-16(8-6-15)19(22)23-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13+
• InChIKey: NCYDHBDVDLXGLM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-5-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): 1.8202106
• LogD (pH = 7.4): 2.7380648
• Log P: 2.780464
• 摩尔折射率: 104.9766 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.99
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4