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

• ChemBase编号: 579410
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C21H23N3O3S/c1-14-17(13-24-11-4-3-5-18(24)20-22-10-12-28-20)23-19(27-14)15-6-8-16(9-7-15)21(25)26-2/h6-10,12,18H,3-5,11,13H2,1-2H3
• InChIKey: CBMJKAJTBFEQHO-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)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]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): 2.7594674
• LogD (pH = 7.4): 3.6457186
• Log P: 3.6845691
• 摩尔折射率: 118.0998 cm^3
• 极化性: 41.991837 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: 3.5
• LOG S: -4.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5