1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 448861
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(noc1CCC(=O)N1CC(COCC1)CO)c1ccncc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H20N4O4/c21-10-12-9-20(7-8-23-11-12)15(22)2-1-14-18-16(19-24-14)13-3-5-17-6-4-13/h3-6,12,21H,1-2,7-11H2
• InChIKey: OCPIMJZRABMOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: {4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3690833
• LogD (pH = 7.4): -0.3685339
• Log P: -0.3685269
• 摩尔折射率: 96.8021 cm^3
• 极化性: 33.25376 Å^3
• 极化表面积: 101.58 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: 0.01
• LOG S: -2.94
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5