N-(3-hydroxypropyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 467007
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-11-18-13-5-2-3-6-15(13)20(11)10-12-9-14(19-23-12)16(22)17-7-4-8-21/h2-3,5-6,9,21H,4,7-8,10H2,1H3,(H,17,22)
• InChIKey: BSVUTUXYCIOXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxypropyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.330734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20400251
• LogD (pH = 7.4): 0.42403114
• Log P: 0.44528884
• 摩尔折射率: 84.9988 cm^3
• 极化性: 32.744755 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -3.69
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6