N-methyl-N-{[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 658433
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(C(Cc1nccc(c1)C)C)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14-8-9-19-16(10-14)11-15(2)20(3)12-17-6-7-18(24-17)13-21(4)25(5,22)23/h6-10,15H,11-13H2,1-5H3
• InChIKey: VRRXJRUOGOYVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-{[5-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.656458
• LogD (pH = 7.4): 0.11891927
• Log P: 1.313502
• 摩尔折射率: 99.3769 cm^3
• 极化性: 39.145706 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -0.66
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7