4-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 626305
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(N2CC(CN3CCCC3)(O)COCC2)onc1c1ccccc1
• Canonical SMILES: OC1(COCCN(C1)c1onc(n1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H24N4O3/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-19-16(20-25-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2
• InChIKey: JIXAGQOHDYNNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.262943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84289217
• LogD (pH = 7.4): 0.8789644
• Log P: 2.29647
• 摩尔折射率: 106.4738 cm^3
• 极化性: 36.654854 Å^3
• 极化表面积: 74.86 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.88
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 4