2-[(3-{[4-(morpholin-4-yl)butan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 617142
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(NC(CCN1CCOCC1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCC(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c1-13(5-6-20-7-9-24-10-8-20)19-17(23)14-3-2-4-15(11-14)18-12-16(21)22/h2-4,11,13,18H,5-10,12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: KZTNQSRLQUESGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[4-(morpholin-4-yl)butan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[4-(morpholin-4-yl)butan-2-yl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(1-methyl-3-morpholin-4-ylpropyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.007837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4825044
• LogD (pH = 7.4): -2.7582755
• Log P: -2.4429429
• 摩尔折射率: 92.6893 cm^3
• 极化性: 34.755722 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.94
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8