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

• ChemBase编号: 685040
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1ccon1)C)N1CCNCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-20(13-15-6-11-25-19-15)26(23,24)16-5-2-4-14(12-16)17(22)21-9-3-7-18-8-10-21/h2,4-6,11-12,18H,3,7-10,13H2,1H3
• InChIKey: ZALKPASUZHMSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-(isoxazol-3-ylmethyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8597634
• LogD (pH = 7.4): -1.2268777
• Log P: 0.019142931
• 摩尔折射率: 98.0343 cm^3
• 极化性: 37.77049 Å^3
• 极化表面积: 95.75 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: -0.44
• LOG S: -2.89
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4