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

• ChemBase编号: 315033
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O4/c1-33-28(32)22-10-12-29(13-11-22)18-20-6-9-26-25(16-20)19-30(14-15-34-26)27(31)24-8-7-21-4-2-3-5-23(21)17-24/h2-9,16-17,22H,10-15,18-19H2,1H3
• InChIKey: WLVJZVIOTAZYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 52.02694 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5300511
• LogD (pH = 7.4): 3.2630215
• Log P: 3.8163934
• 摩尔折射率: 132.1805 cm^3

Provided by Chembridge

• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.92