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

• ChemBase编号: 345269
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)CC(C)(C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C23H34N2O4/c1-23(2,3)14-21(26)25-11-12-29-20-6-5-17(13-19(20)16-25)15-24-9-7-18(8-10-24)22(27)28-4/h5-6,13,18H,7-12,14-16H2,1-4H3
• InChIKey: JWAVUEVSRDTPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41855076
• LogD (pH = 7.4): 2.151526
• Log P: 2.704913
• 摩尔折射率: 113.3114 cm^3
• 极化性: 44.34715 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5