N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase编号: 366427
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-18(15-5-9-23-10-6-15)25(21,22)16-4-2-3-14(13-16)17(20)19-7-11-24-12-8-19/h2-4,13,15H,5-12H2,1H3
• InChIKey: VNBPJYOLFYMXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-4-yl)benzenesulfonamide
• 别名: N-methyl-3-(morpholin-4-ylcarbonyl)-N-(tetrahydro-2H-pyran-4-yl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06730672
• LogD (pH = 7.4): 0.06730679
• Log P: 0.06730679
• 摩尔折射率: 94.4311 cm^3
• 极化性: 36.856327 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3