5-methyl-N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 412530
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)/C=C/c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c1-15-12-18(21-26-15)19(23)20-13-17-8-5-10-22(14-17)27(24,25)11-9-16-6-3-2-4-7-16/h2-4,6-7,9,11-12,17H,5,8,10,13-14H2,1H3,(H,20,23)/b11-9+
• InChIKey: FQLAKWNFTUJQOU-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[(1-{[(E)-2-phenylvinyl]sulfonyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5839027
• LogD (pH = 7.4): 1.5838993
• Log P: 1.5839028
• 摩尔折射率: 104.2208 cm^3
• 极化性: 39.702724 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5