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

• ChemBase编号: 496675
• 分子式: C19H31N3O5
• 平均质量: 381.46654
• 单一同位素质量: 381.22637111
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1cccc(c1OCC(CN1CCOCC1)O)OC)C
• InChI: InChI=1S/C19H31N3O5/c1-20-18(24)13-21(2)11-15-5-4-6-17(25-3)19(15)27-14-16(23)12-22-7-9-26-10-8-22/h4-6,16,23H,7-14H2,1-3H3,(H,20,24)
• InChIKey: TXSSSOZVFXZBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048635
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2690847
• LogD (pH = 7.4): -0.42591438
• Log P: -0.33617407
• 摩尔折射率: 103.3867 cm^3
• 极化性: 40.48864 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