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

• ChemBase编号: 481448
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: N1(C(=O)CN2CC(Oc3c(C2)cccc3)c2c(OC)cccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C26H32N2O5/c1-3-32-26(30)20-10-8-14-28(16-20)25(29)18-27-15-19-9-4-6-12-22(19)33-24(17-27)21-11-5-7-13-23(21)31-2/h4-7,9,11-13,20,24H,3,8,10,14-18H2,1-2H3
• InChIKey: WACATQLPJZMLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.0621283
• 摩尔折射率: 125.2867 cm^3
• 极化性: 49.094006 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6754738
• LogD (pH = 7.4): 2.9494486

Provided by Chembridge

• Log P: 4.58
• LOG S: -4.39
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0