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

• ChemBase编号: 683047
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2C(CC)CCCC2)ccc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C18H23N3O4S/c1-2-16-7-3-4-10-21(16)18(22)14-6-5-8-17(12-14)26(23,24)19-13-15-9-11-25-20-15/h5-6,8-9,11-12,16,19H,2-4,7,10,13H2,1H3
• InChIKey: AGWCPWRWCNDSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.060882
• LogD (pH = 7.4): 2.0595722
• Log P: 2.060899
• 摩尔折射率: 98.6016 cm^3
• 极化性: 38.071976 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5