3-(3-cyanopiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 766507
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccon1
• InChI: InChI=1S/C17H18N4O4S/c18-10-13-3-2-7-21(12-13)17(22)14-4-1-5-16(9-14)26(23,24)19-11-15-6-8-25-20-15/h1,4-6,8-9,13,19H,2-3,7,11-12H2
• InChIKey: ICVMWOXHPXFSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyanopiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(3-cyanopiperidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(3-cyanopiperidin-1-yl)carbonyl]-N-(isoxazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5583855
• LogD (pH = 7.4): 0.55707645
• Log P: 0.5584025
• 摩尔折射率: 94.724 cm^3
• 极化性: 36.130856 Å^3
• 极化表面积: 116.3 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: -0.9
• LOG S: -2.74
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 4