3-({2-[(3S)-3-ethylmorpholin-4-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 575411
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(CC(=O)NCc2cc(C(=O)O)ccc2C)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1CC(=O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-3-15-11-23-7-6-19(15)10-16(20)18-9-14-8-13(17(21)22)5-4-12(14)2/h4-5,8,15H,3,6-7,9-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: NABOZBBCIFBDLI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3S)-3-ethylmorpholin-4-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3S)-3-ethylmorpholin-4-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3S)-3-ethylmorpholin-4-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.110413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25716832
• LogD (pH = 7.4): -1.2945491
• Log P: -0.23423274
• 摩尔折射率: 87.7189 cm^3
• 极化性: 33.707447 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.15
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6