2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 586589
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H20N4O3/c1-11-6-15(17)20(18-11)9-16(22)19-4-5-23-14-3-2-12(10-21)7-13(14)8-19/h2-3,6-7,21H,4-5,8-10,17H2,1H3
• InChIKey: WLDARHFHSNNDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: {4-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4836859
• LogD (pH = 7.4): -0.46113417
• Log P: -0.46083894
• 摩尔折射率: 97.1295 cm^3
• 极化性: 32.476658 Å^3
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.84
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 3