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

• ChemBase编号: 350387
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)C2(CC2)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1(C)CC1
• InChI: InChI=1S/C22H30N2O4/c1-22(7-8-22)21(26)24-11-12-28-19-4-3-16(13-18(19)15-24)14-23-9-5-17(6-10-23)20(25)27-2/h3-4,13,17H,5-12,14-15H2,1-2H3
• InChIKey: QXCCJRIAEFSBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(1-methylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(1-methylcyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-({4-[(1-methylcyclopropyl)carbonyl]-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): 0.02219101
• LogD (pH = 7.4): 1.7551662
• Log P: 2.3085527
• 摩尔折射率: 106.96 cm^3
• 极化性: 41.782597 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.58
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4