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

• ChemBase编号: 357538
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)C2CCN(C(=O)OCC)CC2)csc2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1csc2c1cccc2
• InChI: InChI=1S/C26H30N2O4S/c1-3-31-26(29)27-10-8-20(9-11-27)28-12-13-32-25-19(16-28)14-18(15-23(25)30-2)22-17-33-24-7-5-4-6-21(22)24/h4-7,14-15,17,20H,3,8-13,16H2,1-2H3
• InChIKey: ZMGUFBFDIYILJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(1-benzothien-3-yl)-9-methoxy-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): 2.3034673
• LogD (pH = 7.4): 3.8888304
• Log P: 4.1808248
• 摩尔折射率: 130.1289 cm^3
• 极化性: 52.865055 Å^3
• 极化表面积: 51.24 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: 5.54
• LOG S: -6.31
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2