2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 770917
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H21N5O4S/c1-10-14(11(2)24-18-10)25(22,23)20-6-3-4-12(8-20)15-17-5-7-19(15)9-13(16)21/h5,7,12H,3-4,6,8-9H2,1-2H3,(H2,16,21)
• InChIKey: KZHYRVVNAJRRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-{2-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.705797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.582074
• LogD (pH = 7.4): -0.97756064
• Log P: -0.9529733
• 摩尔折射率: 91.0337 cm^3
• 极化性: 35.063145 Å^3
• 极化表面积: 124.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.5
• 极化表面积: 124.32 Å^2
• 可自由旋转的化学键: 4