N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 728178
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H25N3O5S/c1-13-18(14(2)27-21-13)19(23)22-10-4-5-15(12-22)11-20-28(24,25)17-8-6-16(26-3)7-9-17/h6-9,15,20H,4-5,10-12H2,1-3H3
• InChIKey: OAVMRTRGVXERCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• 别名: N-({1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95077705
• LogD (pH = 7.4): 0.9504498
• Log P: 0.95079064
• 摩尔折射率: 105.871 cm^3
• 极化性: 40.47835 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.95
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4