2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 370857
• 分子式: C20H32ClN3O3
• 平均质量: 397.93938
• 单一同位素质量: 397.21321958
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1cc(Cl)ccc1OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C20H32ClN3O3/c1-22-20(26)14-23(2)12-16-11-17(21)7-8-19(16)27-15-18(25)13-24-9-5-3-4-6-10-24/h7-8,11,18,25H,3-6,9-10,12-15H2,1-2H3,(H,22,26)
• InChIKey: PCGDDLVLBATCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-[2-(3-azepan-1-yl-2-hydroxypropoxy)-5-chlorobenzyl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.953364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1930966
• LogD (pH = 7.4): 0.075205974
• Log P: 1.9389771
• 摩尔折射率: 109.3968 cm^3
• 极化性: 42.802197 Å^3
• 极化表面积: 65.04 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: 3.28
• LOG S: -4.9
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9