3-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 453952
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: c1(nc(no1)Cn1c(c2c(cc3c(c2)OCCCO3)OC)ncc1)C(=O)N
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nccn1Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H17N5O5/c1-24-11-8-13-12(25-5-2-6-26-13)7-10(11)16-19-3-4-22(16)9-14-20-17(15(18)23)27-21-14/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,23)
• InChIKey: JCDOAPGPWFGCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18300031
• LogD (pH = 7.4): 0.59416246
• Log P: 0.60420185
• 摩尔折射率: 104.5921 cm^3
• 极化性: 35.522755 Å^3
• 极化表面积: 127.52 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: 8
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 127.52 Å^2
• 可自由旋转的化学键: 5