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

• ChemBase编号: 326320
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-18(3)22(17(2)26-29)16-28-10-11-31-23-8-7-19(12-21(23)15-28)13-27-9-5-6-20(14-27)24(25)30/h7-8,12,20H,4-6,9-11,13-16H2,1-3H3,(H2,25,30)
• InChIKey: OTDYTUYLOYZDMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.713886
• LogD (pH = 7.4): 0.31314084
• Log P: 1.7889912
• 摩尔折射率: 135.6935 cm^3
• 极化性: 47.582733 Å^3
• 极化表面积: 76.62 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.12
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 5