ethyl 4-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate

• ChemBase编号: 523315
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C25H32N2O4S/c1-4-30-25(28)26-11-9-21(10-12-26)27-13-14-31-24-20(17-27)15-19(16-23(24)29-2)18-5-7-22(32-3)8-6-18/h5-8,15-16,21H,4,9-14,17H2,1-3H3
• InChIKey: DXWUENLARQBHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0568087
• LogD (pH = 7.4): 3.6416059
• Log P: 3.9330173
• 摩尔折射率: 129.5477 cm^3
• 极化性: 51.57572 Å^3
• 极化表面积: 51.24 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: 5.06
• LOG S: -5.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2