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

• ChemBase编号: 356334
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(C(=O)COc3c(OC)cccc3)CCOc2cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C26H32N2O6/c1-31-23-8-3-4-9-24(23)34-18-25(29)28-13-14-33-22-11-10-19(15-20(22)17-28)16-27-12-6-5-7-21(27)26(30)32-2/h3-4,8-11,15,21H,5-7,12-14,16-18H2,1-2H3
• InChIKey: XXCXWWYRUWTMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[2-(2-methoxyphenoxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({4-[2-(2-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-({4-[(2-methoxyphenoxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.51636
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.775987
• LogD (pH = 7.4): 2.7497327
• Log P: 2.7991695
• 摩尔折射率: 127.0751 cm^3
• 极化性: 49.786392 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.38
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 6