N-methyl-N-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 643442
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1nocc1)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1nocc1
• InChI: InChI=1S/C13H19N3O4S/c1-15(8-11-6-7-19-14-11)9-12-4-5-13(20-12)10-16(2)21(3,17)18/h4-7H,8-10H2,1-3H3
• InChIKey: SUTFHMWHFRSCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-[(5-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0429248
• LogD (pH = 7.4): -0.29737952
• Log P: -0.27128932
• 摩尔折射率: 78.8164 cm^3
• 极化性: 30.74005 Å^3
• 极化表面积: 79.79 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: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.01
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6