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

• ChemBase编号: 625742
• 分子式: C28H38N2O5S
• 平均质量: 514.67672
• 单一同位素质量: 514.25014333
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C28H38N2O5S/c1-3-32-28(31)29-11-9-23(10-12-29)30-13-15-34-27-22(18-30)16-21(26-8-7-20(2)36-26)17-25(27)35-19-24-6-4-5-14-33-24/h7-8,16-17,23-24H,3-6,9-15,18-19H2,1-2H3
• InChIKey: PPQUALLNHMZHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7347999
• LogD (pH = 7.4): 4.309592
• Log P: 4.5909667
• 摩尔折射率: 141.5907 cm^3
• 极化性: 56.27812 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.66
• LOG S: -7.2
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5