N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 845936
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cn(nc1)CC)CN(C(=O)CN1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-22(12-16-11-20-23(4-2)13-16)19(24)15-21-9-10-25-18-8-6-5-7-17(18)14-21/h5-8,11,13H,3-4,9-10,12,14-15H2,1-2H3
• InChIKey: DHQQTWSOEOJKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5660572
• LogD (pH = 7.4): 1.522629
• Log P: 1.5697883
• 摩尔折射率: 109.8083 cm^3
• 极化性: 37.740463 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6