N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 409253
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1sc(cc1)C)CC=C)C)C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N2O3S2/c1-5-10-19(13-17-9-6-14(2)23-17)12-16-8-7-15(22-16)11-18(3)24(4,20)21/h5-9H,1,10-13H2,2-4H3
• InChIKey: FBNHUCLGJROTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-({allyl[(5-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): 0.38297945
• LogD (pH = 7.4): 2.0907724
• Log P: 2.5726855
• 摩尔折射率: 99.0055 cm^3
• 极化性: 38.5393 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: 2.57
• LOG S: -3.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8