N-methyl-N-[(5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 521747
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1c(ccs1)C)CC(C)C)C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C18H28N2O3S2/c1-14(2)10-20(13-18-15(3)8-9-24-18)12-17-7-6-16(23-17)11-19(4)25(5,21)22/h6-9,14H,10-13H2,1-5H3
• InChIKey: SBZWAFIGTBIGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-{[5-({isobutyl[(3-methyl-2-thienyl)methyl]amino}methyl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26340726
• LogD (pH = 7.4): 1.3147426
• Log P: 2.9532993
• 摩尔折射率: 103.5719 cm^3
• 极化性: 40.617256 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.73
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8