6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 793345
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N2CC(O)COCC2)ccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C16H21N5O3/c1-11-13(15-19-17-10-20(15)2)4-3-5-14(11)18-16(23)21-6-7-24-9-12(22)8-21/h3-5,10,12,22H,6-9H2,1-2H3,(H,18,23)
• InChIKey: XHRWGTMXLPUCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15855455
• LogD (pH = 7.4): 0.15886879
• Log P: 0.15887341
• 摩尔折射率: 102.6386 cm^3
• 极化性: 34.057632 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2