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

• ChemBase编号: 475461
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H21N3O3S/c1-13-16(12-23-10-3-4-17(23)19-21-9-11-27-19)22-18(26-13)14-5-7-15(8-6-14)20(24)25-2/h5-9,11,17H,3-4,10,12H2,1-2H3
• InChIKey: MYNODPYJROSWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]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): 2.2035902
• LogD (pH = 7.4): 3.1889637
• Log P: 3.2400005
• 摩尔折射率: 113.4988 cm^3
• 极化性: 40.154034 Å^3
• 极化表面积: 68.46 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: 2.94
• LOG S: -3.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5