4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 666059
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(17-5-4-16(27-17)12-23-9-3-6-20-23)22-10-11-26-15-19(25,14-22)13-21-7-1-2-8-21/h3-6,9,25H,1-2,7-8,10-15H2
• InChIKey: XDURITHZBYGLNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.096805505
• 摩尔折射率: 111.2009 cm^3
• 极化性: 38.058258 Å^3
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.263757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2929325
• LogD (pH = 7.4): -1.6949073

Provided by Chembridge

• Log P: 0.15
• LOG S: -2.61
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1