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

• ChemBase编号: 353546
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2nccs2)C)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N(Cc1nccs1)C)C(=O)O
• InChI: InChI=1S/C18H22N4O4S/c1-21(12-15-19-6-11-27-15)16(17(23)24)13-2-4-14(5-3-13)20-18(25)22-7-9-26-10-8-22/h2-6,11,16H,7-10,12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: AENWLZAEYFALEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8064575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81256974
• LogD (pH = 7.4): -2.0343683
• Log P: -0.62980443
• 摩尔折射率: 101.9862 cm^3
• 极化性: 38.688065 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.57
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6