N-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 633162
• 分子式: C16H21N5O5S
• 平均质量: 395.43344
• 单一同位素质量: 395.1263398
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(NC(=O)c2ncc(nc2)O)CCCC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)NC1CCCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H21N5O5S/c1-10-15(11(2)26-20-10)27(24,25)21-6-4-3-5-12(9-21)19-16(23)13-7-18-14(22)8-17-13/h7-8,12H,3-6,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: GSKMXVNFVBGPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)azepan-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-{1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]azepan-3-yl}-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7087345
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2503549
• LogD (pH = 7.4): -0.25242314
• Log P: -0.25032628
• 摩尔折射率: 96.6774 cm^3
• 极化性: 36.921696 Å^3
• 极化表面积: 138.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.43
• 极化表面积: 138.52 Å^2
• 可自由旋转的化学键: 3