4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 720374
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nnc(o1)CN1CC(CN2CCCC2)(O)COCC1)c1occc1
• Canonical SMILES: OC1(COCCN(C1)Cc1nnc(o1)c1ccco1)CN1CCCC1
• InChI: InChI=1S/C17H24N4O4/c22-17(11-20-5-1-2-6-20)12-21(7-9-23-13-17)10-15-18-19-16(25-15)14-4-3-8-24-14/h3-4,8,22H,1-2,5-7,9-13H2
• InChIKey: UMRYUMLVVKINDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.283491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9483423
• LogD (pH = 7.4): -2.5372012
• Log P: -0.44635904
• 摩尔折射率: 102.8325 cm^3
• 极化性: 35.808453 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.04
• LOG S: 0.46
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5