3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 657180
• 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(OCCC2)C)ccc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C17H21N3O5S/c1-13-12-20(7-3-8-24-13)17(21)14-4-2-5-16(10-14)26(22,23)18-11-15-6-9-25-19-15/h2,4-6,9-10,13,18H,3,7-8,11-12H2,1H3
• InChIKey: GAIVWJQFLMDGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(2-methyl-1,4-oxazepane-4-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: N-(isoxazol-3-ylmethyl)-3-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5294528
• LogD (pH = 7.4): 0.5281435
• Log P: 0.5294698
• 摩尔折射率: 95.8755 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.91
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4