N,N-diethyl-1-{[4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 488786
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4occc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccco1)CC
• InChI: InChI=1S/C25H35N3O3/c1-3-28(4-2)25(29)21-7-5-11-26(17-21)16-20-9-10-24-22(15-20)18-27(12-14-31-24)19-23-8-6-13-30-23/h6,8-10,13,15,21H,3-5,7,11-12,14,16-19H2,1-2H3
• InChIKey: FENWKXCDZNOOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4372077
• LogD (pH = 7.4): 1.470478
• Log P: 2.8946064
• 摩尔折射率: 123.9818 cm^3
• 极化性: 47.87969 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -1.78
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5