methyl 1-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 624773
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(CC(=O)N2CCC(C(=O)OC)CC2)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)N2CCC(CC2)C(=O)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H30N2O5/c1-4-17-13-22(12-16-11-18(26-2)5-6-19(16)28-17)14-20(24)23-9-7-15(8-10-23)21(25)27-3/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3
• InChIKey: APJUFTMHAYCKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidine-4-carboxylate
• 别名: methyl 1-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44843367
• LogD (pH = 7.4): 1.6195316
• Log P: 1.70427
• 摩尔折射率: 105.3521 cm^3
• 极化性: 41.365166 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.97
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3