N-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 853781
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1cscc1)C(CC)C)C)C
• Canonical SMILES: CCC(N(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1cscc1)C
• InChI: InChI=1S/C17H26N2O3S2/c1-5-14(2)19(10-15-8-9-23-13-15)12-17-7-6-16(22-17)11-18(3)24(4,20)21/h6-9,13-14H,5,10-12H2,1-4H3
• InChIKey: UXRMYPZKFVQCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-[(5-{[sec-butyl(3-thienylmethyl)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): -0.5266355
• LogD (pH = 7.4): 1.2224054
• Log P: 2.3590407
• 摩尔折射率: 98.6938 cm^3
• 极化性: 38.860504 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: 2.67
• LOG S: -3.17
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8