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

• ChemBase编号: 517207
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-3-33-27(31)29-10-8-23(9-11-29)30-12-13-34-26-22(18-30)15-20(16-25(26)32-2)21-14-19-6-4-5-7-24(19)28-17-21/h4-7,14-17,23H,3,8-13,18H2,1-2H3
• InChIKey: ODFCAHLKIGGWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[9-methoxy-7-(3-quinolinyl)-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): 1.5801674
• LogD (pH = 7.4): 3.174722
• Log P: 3.4624548
• 摩尔折射率: 130.7101 cm^3
• 极化性: 53.33043 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.61
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 2