5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide

• ChemBase编号: 499549
• 分子式: C12H21N3O4S
• 平均质量: 303.37784
• 单一同位素质量: 303.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)c1oc(cc1)CN(C)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H21N3O4S/c1-14(2)9-10-5-6-11(19-10)12(16)13-7-8-15(3)20(4,17)18/h5-6H,7-9H2,1-4H3,(H,13,16)
• InChIKey: DFPCHDAPYUQTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[2-(N-methylmethanesulfonamido)ethyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.898432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3458884
• LogD (pH = 7.4): -1.682929
• Log P: -1.2902156
• 摩尔折射率: 76.7355 cm^3
• 极化性: 29.856577 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.55
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6