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

• ChemBase编号: 559955
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1nocc1)C)N1CCCCCC1
• InChI: InChI=1S/C18H23N3O4S/c1-20(14-16-9-12-25-19-16)26(23,24)17-8-6-7-15(13-17)18(22)21-10-4-2-3-5-11-21/h6-9,12-13H,2-5,10-11,14H2,1H3
• InChIKey: ZCFBOLFVXMJLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-(isoxazol-3-ylmethyl)-N-methylbenzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.04

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7900461
• LogD (pH = 7.4): 1.7900463
• Log P: 1.7900463
• 摩尔折射率: 99.1565 cm^3
• 极化性: 38.071823 Å^3
• 极化表面积: 83.72 Å^2