6-(hydroxymethyl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 847040
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H24N4O4/c1-13-9-17(22(20-13)15-3-5-16(25-2)6-4-15)19-18(24)21-7-8-26-12-14(10-21)11-23/h3-6,9,14,23H,7-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: GOOVVMBNNKZHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6185259
• LogD (pH = 7.4): 0.61875045
• Log P: 0.61875457
• 摩尔折射率: 97.985 cm^3
• 极化性: 37.51751 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4