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

• ChemBase编号: 847502
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(Cc3cc(OCCO)ccc3)CCOc2cc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C26H34N2O5/c1-31-26(30)24-7-2-3-10-28(24)18-21-8-9-25-22(15-21)19-27(11-13-33-25)17-20-5-4-6-23(16-20)32-14-12-29/h4-6,8-9,15-16,24,29H,2-3,7,10-14,17-19H2,1H3
• InChIKey: STRLQTFYFPKVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5367801
• LogD (pH = 7.4): 2.7853158
• Log P: 3.0897427
• 摩尔折射率: 127.7467 cm^3
• 极化性: 50.02569 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.76
• LOG S: -2.95
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8