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

• ChemBase编号: 768598
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H22N4O4/c1-12-18(23-28-22-12)17-5-4-10-24(17)11-16-13(2)27-19(21-16)14-6-8-15(9-7-14)20(25)26-3/h6-9,17H,4-5,10-11H2,1-3H3
• InChIKey: DYUUKMLKGFCQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]methyl}-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3975196
• LogD (pH = 7.4): 2.2721174
• Log P: 2.3097286
• 摩尔折射率: 113.4033 cm^3
• 极化性: 39.275402 Å^3

Provided by Chembridge

• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.17