methyl 3-chloro-4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 679898
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H20ClN3O4/c1-11-9-15(21-26-11)16-5-3-4-8-22(16)18(24)20-14-7-6-12(10-13(14)19)17(23)25-2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,24)
• InChIKey: XNDSYIBCAKGTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 3-chloro-4-({[2-(5-methylisoxazol-3-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.644495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3646572
• LogD (pH = 7.4): 3.364635
• Log P: 3.3646586
• 摩尔折射率: 98.7906 cm^3
• 极化性: 36.72771 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4