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

• ChemBase编号: 449276
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4n[nH]cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1n[nH]cc1)CC
• InChI: InChI=1S/C24H35N5O2/c1-3-29(4-2)24(30)20-6-5-11-27(16-20)15-19-7-8-23-21(14-19)17-28(12-13-31-23)18-22-9-10-25-26-22/h7-10,14,20H,3-6,11-13,15-18H2,1-2H3,(H,25,26)
• InChIKey: HONZXQLJRSHNPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2961361
• LogD (pH = 7.4): 0.8830904
• Log P: 2.2200158
• 摩尔折射率: 124.7561 cm^3
• 极化性: 47.824265 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 2.98
• LOG S: -2.01
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5