2-(4-{2-[(2,4-dimethoxyphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid

• ChemBase编号: 860770
• 分子式: C17H22N2O7
• 平均质量: 366.36578
• 单一同位素质量: 366.14270105
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H22N2O7/c1-24-12-3-4-13(14(8-12)25-2)18-15(20)9-16(21)19-5-6-26-10-11(19)7-17(22)23/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,20)(H,22,23)
• InChIKey: BLFDKXPXTDTYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2,4-dimethoxyphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{2-[(2,4-dimethoxyphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• 别名: (4-{3-[(2,4-dimethoxyphenyl)amino]-3-oxopropanoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7822096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7348657
• LogD (pH = 7.4): -3.285952
• Log P: -0.015485722
• 摩尔折射率: 91.3358 cm^3
• 极化性: 34.98966 Å^3
• 极化表面积: 114.4 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: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.25
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 7