methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate

• ChemBase编号: 736918
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)OC)CC(NC(=O)c2ccc(c3ocnc3)cc2)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C18H21N3O4/c1-24-18(23)21-9-3-2-4-15(11-21)20-17(22)14-7-5-13(6-8-14)16-10-19-12-25-16/h5-8,10,12,15H,2-4,9,11H2,1H3,(H,20,22)
• InChIKey: XMSYFJKEUQRHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate
• IUPAC传统名: methyl 3-[4-(1,3-oxazol-5-yl)benzamido]azepane-1-carboxylate
• 别名: methyl 3-{[4-(1,3-oxazol-5-yl)benzoyl]amino}azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.574619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3316376
• LogD (pH = 7.4): 1.3316431
• Log P: 1.3316432
• 摩尔折射率: 91.4823 cm^3
• 极化性: 36.01379 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: 0.95
• LOG S: -2.52
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4