ethyl 4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 590200
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)OCC)CCC(N2Cc3c(OCC2)ccc(c3)CN2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-2-32-27(31)29-13-10-25(11-14-29)30-15-16-33-26-8-7-21(17-24(26)20-30)18-28-12-9-22-5-3-4-6-23(22)19-28/h3-8,17,25H,2,9-16,18-20H2,1H3
• InChIKey: JEQKCIVHLHGWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-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): -0.76841
• LogD (pH = 7.4): 2.5895824
• Log P: 3.5210044
• 摩尔折射率: 131.6543 cm^3
• 极化性: 50.90412 Å^3
• 极化表面积: 45.25 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: 4.4
• LOG S: -4.25
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3