(4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 645208
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C15H22N4O3/c1-11-3-4-13(18(11)2)15-17-16-14(22-15)8-19-5-6-21-10-12(7-19)9-20/h3-4,12,20H,5-10H2,1-2H3
• InChIKey: WJOMJEYXEHVGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.35856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7014184
• LogD (pH = 7.4): -0.5239165
• Log P: -0.437675
• 摩尔折射率: 94.5618 cm^3
• 极化性: 31.972088 Å^3
• 极化表面积: 76.55 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: 1
• Log P: -0.22
• LOG S: -0.24
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 4