ethyl 4-{[(2-methyl-1-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 388336
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H23N3O4/c1-3-24-18(23)21-8-6-14(7-9-21)19-17(22)20-15-4-5-16-13(11-15)10-12(2)25-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H2,19,20,22)
• InChIKey: QMESURRYPAMULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2-methyl-1-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(2-methyl-1-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(2-methyl-1-benzofuran-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.290551
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.689571
• LogD (pH = 7.4): 1.6895704
• Log P: 1.689571
• 摩尔折射率: 94.5797 cm^3
• 极化性: 36.557163 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4