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

• ChemBase编号: 537532
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C23H30N2O4S/c1-4-28-23(26)24-9-7-19(8-10-24)25-11-12-29-22-18(15-25)13-17(14-20(22)27-3)21-6-5-16(2)30-21/h5-6,13-14,19H,4,7-12,15H2,1-3H3
• InChIKey: NESTYJPTBWDKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[9-methoxy-7-(5-methyl-2-thienyl)-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): 1.8712827
• LogD (pH = 7.4): 3.4462564
• Log P: 3.727809
• 摩尔折射率: 118.735 cm^3
• 极化性: 47.104607 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: 4.87
• LOG S: -5.71
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2