2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 502726
• 分子式: C19H31N3O5
• 平均质量: 381.46654
• 单一同位素质量: 381.22637111
• SMILES: N1(CC(COc2c(cc(CN(CC(=O)NC)C)cc2)OC)O)CCOCC1
• Canonical SMILES: CNC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O)C
• InChI: InChI=1S/C19H31N3O5/c1-20-19(24)13-21(2)11-15-4-5-17(18(10-15)25-3)27-14-16(23)12-22-6-8-26-9-7-22/h4-5,10,16,23H,6-9,11-14H2,1-3H3,(H,20,24)
• InChIKey: JUUAIDCWBYHVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxybenzyl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.04928
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8544352
• LogD (pH = 7.4): -0.5231383
• Log P: -0.33617407
• 摩尔折射率: 103.3867 cm^3
• 极化性: 40.488407 Å^3
• 极化表面积: 83.5 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: 7
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 10