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

• ChemBase编号: 630599
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(oc(n1)CN1CC(CN2CCCC2)(O)COCC1)c1ccccc1
• Canonical SMILES: OC1(COCCN(C1)Cc1nnc(o1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-19(13-22-8-4-5-9-22)14-23(10-11-25-15-19)12-17-20-21-18(26-17)16-6-2-1-3-7-16/h1-3,6-7,24H,4-5,8-15H2
• InChIKey: JJBALCXBDYCUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-phenyl-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: 13.283538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.069199
• LogD (pH = 7.4): -1.6126624
• Log P: 0.49339432
• 摩尔折射率: 110.4416 cm^3
• 极化性: 38.88241 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -0.11
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5