methyl 2-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoate

• ChemBase编号: 728555
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C26H34N2O4/c1-20(26(29)30-2)28-14-15-31-25-9-8-22(16-23(25)18-28)17-27-12-10-24(11-13-27)32-19-21-6-4-3-5-7-21/h3-9,16,20,24H,10-15,17-19H2,1-2H3
• InChIKey: GQASIYDNFVPYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoate
• IUPAC传统名: methyl 2-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
• 别名: methyl 2-[7-{[4-(benzyloxy)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34181297
• LogD (pH = 7.4): 2.3257124
• Log P: 3.405144
• 摩尔折射率: 126.0733 cm^3
• 极化性: 49.42286 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.98
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7