1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 418359
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H24N4O3/c1-12-4-5-13(19(12)2)15-18-17-14(23-15)10-20-8-3-6-16(22,11-21)7-9-20/h4-5,21-22H,3,6-11H2,1-2H3
• InChIKey: DGFBQSSXVMESKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.434059
• LogD (pH = 7.4): -0.8281506
• Log P: -0.5137694
• 摩尔折射率: 99.1884 cm^3
• 极化性: 33.73665 Å^3
• 极化表面积: 87.55 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: 2
• Log P: -1.26
• LOG S: 0.49
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4