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

• ChemBase编号: 364235
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: C1(=O)N(CC(=O)N2Cc3c(OCC2)ccc(CN2C(C(=O)OC)CCCC2)c3)CCO1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H29N3O6/c1-29-21(27)18-4-2-3-7-23(18)13-16-5-6-19-17(12-16)14-24(8-10-30-19)20(26)15-25-9-11-31-22(25)28/h5-6,12,18H,2-4,7-11,13-15H2,1H3
• InChIKey: LQUQVXBPOQQUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.317316
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.017087284
• LogD (pH = 7.4): 0.9566593
• Log P: 1.0060962
• 摩尔折射率: 112.0046 cm^3
• 极化性: 43.753784 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -0.95
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5