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

• ChemBase编号: 468060
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N2O6/c1-32-27(31)21-8-10-28(11-9-21)16-20-3-5-23-22(14-20)17-29(12-13-33-23)26(30)7-4-19-2-6-24-25(15-19)35-18-34-24/h2-3,5-6,14-15,21H,4,7-13,16-18H2,1H3
• InChIKey: HAUCSWKPXZZXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3214972
• Log P: 2.8748841
• 摩尔折射率: 130.1496 cm^3
• 极化性: 50.896114 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58852214

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.26
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0