(2S)-2-amino-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 863639
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@H](Cc1ncsc1)N)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@H](Cc1cscn1)N)C
• InChI: InChI=1S/C17H17N3O3S/c1-9-4-16(21)23-15-3-10(2)14(6-12(9)15)20-17(22)13(18)5-11-7-24-8-19-11/h3-4,6-8,13H,5,18H2,1-2H3,(H,20,22)/t13-/m0/s1
• InChIKey: RIGBJCBWGCAJEP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1,3-thiazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(1,3-thiazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1,3-thiazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.612434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36693692
• LogD (pH = 7.4): 1.3106159
• Log P: 1.823463
• 摩尔折射率: 92.838 cm^3
• 极化性: 34.950073 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4