{4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 855175
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(C(=O)N2CC(COCC2)CO)oc(cc1)Cn1nccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C15H19N3O4/c19-10-12-8-17(6-7-21-11-12)15(20)14-3-2-13(22-14)9-18-5-1-4-16-18/h1-5,12,19H,6-11H2
• InChIKey: LOSBYOSOQZXTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45111555
• LogD (pH = 7.4): -0.45099893
• Log P: -0.45099744
• 摩尔折射率: 90.6384 cm^3
• 极化性: 29.925253 Å^3
• 极化表面积: 80.73 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: 1
• Log P: -1.1
• LOG S: -1.8
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 4