methyl 4-(4-{[3-(2-ethoxy-2-oxoethyl)morpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 565308
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-4-28-19(24)11-17-13-27-10-9-23(17)12-18-14(2)29-20(22-18)15-5-7-16(8-6-15)21(25)26-3/h5-8,17H,4,9-13H2,1-3H3
• InChIKey: YAVDUDIHXZJAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[3-(2-ethoxy-2-oxoethyl)morpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[3-(2-ethoxy-2-oxoethyl)morpholin-4-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[3-(2-ethoxy-2-oxoethyl)-4-morpholinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8674805
• LogD (pH = 7.4): 2.2178516
• Log P: 2.2247791
• 摩尔折射率: 116.1109 cm^3
• 极化性: 41.633625 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.59
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6