1-{[4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 568055
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: C(=O)(C1CN(Cc2cc3CN(CC(C)(C)C)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)CC(C)(C)C)CC
• InChI: InChI=1S/C25H41N3O2/c1-6-28(7-2)24(29)21-9-8-12-26(17-21)16-20-10-11-23-22(15-20)18-27(13-14-30-23)19-25(3,4)5/h10-11,15,21H,6-9,12-14,16-19H2,1-5H3
• InChIKey: DTHDHEICRBWURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[4-(2,2-dimethylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7689078
• LogD (pH = 7.4): 1.6520873
• Log P: 3.7321906
• 摩尔折射率: 125.1206 cm^3
• 极化性: 48.804325 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -2.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5