methyl 1-{[4-(5-methoxy-5-oxopentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 333300
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: N1(C(=O)CCCC(=O)OC)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C23H32N2O6/c1-29-22(27)5-3-4-21(26)25-12-13-31-20-7-6-17(14-19(20)16-25)15-24-10-8-18(9-11-24)23(28)30-2/h6-7,14,18H,3-5,8-13,15-16H2,1-2H3
• InChIKey: JAFVSTCHLMGLHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8982944
• LogD (pH = 7.4): 0.8346807
• Log P: 1.3880676
• 摩尔折射率: 115.3232 cm^3
• 极化性: 45.15166 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7