{4-[(2,4-diethoxy-3-methylphenyl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 765019
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)C(COCC1)CO
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCOCC1CO
• InChI: InChI=1S/C17H27NO4/c1-4-21-16-7-6-14(17(13(16)3)22-5-2)10-18-8-9-20-12-15(18)11-19/h6-7,15,19H,4-5,8-12H2,1-3H3
• InChIKey: HMMOTDWZDUWEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,4-diethoxy-3-methylphenyl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(2,4-diethoxy-3-methylphenyl)methyl]morpholin-3-yl}methanol
• 别名: [4-(2,4-diethoxy-3-methylbenzyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3823788
• LogD (pH = 7.4): 1.9617217
• Log P: 1.977502
• 摩尔折射率: 87.1025 cm^3
• 极化性: 33.970222 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.59
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7