N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 316278
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1cc(OCC)ccc1)CCO)C)C
• Canonical SMILES: OCCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H28N2O5S/c1-4-25-17-7-5-6-16(12-17)13-21(10-11-22)15-19-9-8-18(26-19)14-20(2)27(3,23)24/h5-9,12,22H,4,10-11,13-15H2,1-3H3
• InChIKey: VBNSMQCYEKMGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.591838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2852284
• LogD (pH = 7.4): 0.3856242
• Log P: 0.7917281
• 摩尔折射率: 105.4007 cm^3
• 极化性: 41.511486 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.39
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 10