ethyl 4-(7-{[2-(methoxycarbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

• ChemBase编号: 415637
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(C3CCN(C(=O)OCC)CC3)CCOc2cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C25H37N3O5/c1-3-32-25(30)26-12-9-21(10-13-26)27-14-15-33-23-8-7-19(16-20(23)18-27)17-28-11-5-4-6-22(28)24(29)31-2/h7-8,16,21-22H,3-6,9-15,17-18H2,1-2H3
• InChIKey: LDFHUDLAMKHZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-{[2-(methoxycarbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-{[2-(methoxycarbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[7-{[2-(methoxycarbonyl)-1-piperidinyl]methyl}-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): -0.5494469
• LogD (pH = 7.4): 2.0332248
• Log P: 2.4428425
• 摩尔折射率: 126.4731 cm^3
• 极化性: 49.53334 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.36
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4