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

• ChemBase编号: 398041
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(C(=O)CCCC(=O)OC)CCOc2cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C23H32N2O6/c1-29-22(27)8-5-7-21(26)25-12-13-31-20-10-9-17(14-18(20)16-25)15-24-11-4-3-6-19(24)23(28)30-2/h9-10,14,19H,3-8,11-13,15-16H2,1-2H3
• InChIKey: VGUHMQYZRAYBKR-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-2-carboxylate
• IUPAC传统名: methyl 1-{[4-(5-methoxy-5-oxopentanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[4-(5-methoxy-5-oxopentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83207774
• LogD (pH = 7.4): 1.8058256
• Log P: 1.8552628
• 摩尔折射率: 114.9132 cm^3
• 极化性: 45.151657 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: 2.58
• LOG S: -2.46
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7