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

• ChemBase编号: 656971
• 分子式: C24H26F2N2O4
• 平均质量: 444.4710464
• 单一同位素质量: 444.18606376
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N2O4/c1-31-24(30)17-6-8-27(9-7-17)14-16-2-5-22-19(12-16)15-28(10-11-32-22)23(29)18-3-4-20(25)21(26)13-18/h2-5,12-13,17H,6-11,14-15H2,1H3
• InChIKey: NBTXKXYVUXLYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(3,4-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(3,4-difluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(3,4-difluorobenzoyl)-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): 0.82597816
• LogD (pH = 7.4): 2.5589488
• Log P: 3.1123204
• 摩尔折射率: 116.1631 cm^3
• 极化性: 43.915268 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: 3.01
• LOG S: -4.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4