{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 471069
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C15H19N3O4/c1-10-2-3-14(22-10)12-6-13(17-16-12)15(20)18-4-5-21-9-11(7-18)8-19/h2-3,6,11,19H,4-5,7-9H2,1H3,(H,16,17)
• InChIKey: PSLILQJCRAHSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.664479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.066801004
• LogD (pH = 7.4): -0.08893387
• Log P: -0.066509604
• 摩尔折射率: 80.7237 cm^3
• 极化性: 31.237186 Å^3
• 极化表面积: 91.59 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.83
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 3