N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 749206
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(COCC2)CO)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O3/c1-13-9-14(2)22(20-13)17-6-4-3-5-16(17)19-18(24)21-7-8-25-12-15(10-21)11-23/h3-6,9,15,23H,7-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: LMVBFCDPGZVKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.472807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88542694
• LogD (pH = 7.4): 0.88667667
• Log P: 0.88669616
• 摩尔折射率: 97.4182 cm^3
• 极化性: 36.747604 Å^3
• 极化表面积: 79.62 Å^2