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

• ChemBase编号: 719543
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2CC(OC)CCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccon1
• InChI: InChI=1S/C17H21N3O5S/c1-24-15-5-3-8-20(12-15)17(21)13-4-2-6-16(10-13)26(22,23)18-11-14-7-9-25-19-14/h2,4,6-7,9-10,15,18H,3,5,8,11-12H2,1H3
• InChIKey: MTLCMUABSXPSRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69000757
• LogD (pH = 7.4): 0.68869823
• Log P: 0.6900245
• 摩尔折射率: 95.7715 cm^3
• 极化性: 36.977 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: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.68
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5