N-methyl-3-(morpholine-4-sulfonyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

• ChemBase编号: 541678
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N(CCc2ncon2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)CCc1nocn1
• InChI: InChI=1S/C16H20N4O5S/c1-19(6-5-15-17-12-25-18-15)16(21)13-3-2-4-14(11-13)26(22,23)20-7-9-24-10-8-20/h2-4,11-12H,5-10H2,1H3
• InChIKey: BKOJNJWETZMZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-sulfonyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-(morpholine-4-sulfonyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• 别名: N-methyl-3-(morpholin-4-ylsulfonyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24858393
• LogD (pH = 7.4): 0.24858402
• Log P: 0.24858402
• 摩尔折射率: 95.3944 cm^3
• 极化性: 36.156467 Å^3
• 极化表面积: 105.84 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: 7
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.68
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5