N-[2-({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)ethyl]methanesulfonamide

• ChemBase编号: 655112
• 分子式: C15H25ClN2O4S
• 平均质量: 364.888
• 单一同位素质量: 364.12235597
• SMILES: S(=O)(=O)(NCCNCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNCCNS(=O)(=O)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C15H25ClN2O4S/c1-5-21-14-8-12(10-17-6-7-18-23(4,19)20)13(16)9-15(14)22-11(2)3/h8-9,11,17-18H,5-7,10H2,1-4H3
• InChIKey: YHCRJBXXWRZDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-(2-{[(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl]amino}ethyl)methanesulfonamide
• 别名: N-{2-[(2-chloro-5-ethoxy-4-isopropoxybenzyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.563491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6346092
• LogD (pH = 7.4): 1.0358572
• Log P: 1.4673893
• 摩尔折射率: 91.9478 cm^3
• 极化性: 37.011208 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.28
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9