4-[2-(3,4,5-trimethoxyphenyl)acetyl]morpholine-2-carboxylic acid

• ChemBase编号: 711173
• 分子式: C16H21NO7
• 平均质量: 339.34044
• 单一同位素质量: 339.13180202
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C(=O)O)OCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCOC(C2)C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H21NO7/c1-21-11-6-10(7-12(22-2)15(11)23-3)8-14(18)17-4-5-24-13(9-17)16(19)20/h6-7,13H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: QPFCWGBPFUOTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4,5-trimethoxyphenyl)acetyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-(3,4,5-trimethoxyphenyl)acetyl]morpholine-2-carboxylic acid
• 别名: 4-[(3,4,5-trimethoxyphenyl)acetyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0475154
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1692572
• LogD (pH = 7.4): -3.2188442
• Log P: 0.24982896
• 摩尔折射率: 83.2752 cm^3
• 极化性: 32.60447 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 6