2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 835303
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2nocc2)C)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N(Cc1ccon1)C)C(=O)O
• InChI: InChI=1S/C18H22N4O5/c1-21(12-15-6-9-27-20-15)16(17(23)24)13-2-4-14(5-3-13)19-18(25)22-7-10-26-11-8-22/h2-6,9,16H,7-8,10-12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: KDELQKFLTBVVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• 别名: [(isoxazol-3-ylmethyl)(methyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8394585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0657066
• LogD (pH = 7.4): -2.3213868
• Log P: -0.8602682
• 摩尔折射率: 98.3706 cm^3
• 极化性: 36.904613 Å^3
• 极化表面积: 108.14 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: 2
• Log P: -0.04
• LOG S: -5.28
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6