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

• ChemBase编号: 723676
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1cc2CN(C/C(=C/C)/C)CCOc2cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C/C(=C/C)/C
• InChI: InChI=1S/C22H32N2O3/c1-4-17(2)14-23-11-12-27-21-9-8-18(13-19(21)16-23)15-24-10-6-5-7-20(24)22(25)26-3/h4,8-9,13,20H,5-7,10-12,14-16H2,1-3H3/b17-4+
• InChIKey: YSOSCPZIGRWHAB-HAVNEIBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62130636
• LogD (pH = 7.4): 3.011529
• Log P: 3.574289
• 摩尔折射率: 109.4968 cm^3
• 极化性: 42.583656 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -2.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5