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

• ChemBase编号: 416440
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCCn1nccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-14-11-20(12-15-5-2-3-6-16(15)23-14)13-17(22)18-8-10-21-9-4-7-19-21/h2-7,9,14H,8,10-13H2,1H3,(H,18,22)
• InChIKey: JXMLACMIXGJKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019162511
• LogD (pH = 7.4): 1.0603617
• Log P: 1.126319
• 摩尔折射率: 99.3096 cm^3
• 极化性: 34.14301 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5