ethyl 4-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 524189
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC1CCN(C(=O)OCC)CC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C26H33N3O5/c1-3-33-26(31)29-14-12-20(13-15-29)27-25(30)18-28-16-19-8-4-6-10-22(19)34-24(17-28)21-9-5-7-11-23(21)32-2/h4-11,20,24H,3,12-18H2,1-2H3,(H,27,30)
• InChIKey: SDLADGCXVWFPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.163827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1681734
• LogD (pH = 7.4): 2.2669895
• Log P: 2.3365316
• 摩尔折射率: 128.7389 cm^3
• 极化性: 50.235916 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.62
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4