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

• ChemBase编号: 499223
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H20N2O5/c1-11-4-2-3-5-13(11)17-14(19)9-15(20)18-6-7-23-10-12(18)8-16(21)22/h2-5,12H,6-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: YPVGADBBLAIBKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9156559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7773305
• LogD (pH = 7.4): -2.3921552
• Log P: 0.8132782
• 摩尔折射率: 83.4506 cm^3
• 极化性: 31.636662 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.21
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5