N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 724496
• 分子式: C12H18N2O5S
• 平均质量: 302.34672
• 单一同位素质量: 302.09364269
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(cco1)C)C
• Canonical SMILES: O=C(c1occc1C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O5S/c1-9-3-5-19-11(9)12(15)13-7-10-8-14(4-6-18-10)20(2,16)17/h3,5,10H,4,6-8H2,1-2H3,(H,13,15)
• InChIKey: UGWLIBFYAJWADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-methylfuran-2-carboxamide
• 别名: 3-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7969255
• LogD (pH = 7.4): -0.79692554
• Log P: -0.7969255
• 摩尔折射率: 72.1012 cm^3
• 极化性: 28.300613 Å^3
• 极化表面积: 88.85 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: 1
• Log P: -0.16
• LOG S: -2.58
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3