N-methyl-N-{[5-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 527391
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1[nH]c2c(c1C)cccc2)C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-17-7-5-6-8-18(17)20-19(14)13-21(2)11-15-9-10-16(25-15)12-22(3)26(4,23)24/h5-10,20H,11-13H2,1-4H3
• InChIKey: DODPIFJZEIQSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-{[5-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 16.76664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45990956
• LogD (pH = 7.4): 1.2703633
• Log P: 1.8148779
• 摩尔折射率: 103.9018 cm^3
• 极化性: 41.625298 Å^3
• 极化表面积: 69.55 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.3
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 6