2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 849703
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)N
• InChI: InChI=1S/C15H20N4O3S/c1-3-11-13(23-15(16)18-11)14(20)17-12-7-21-6-9(12)5-10-4-8(2)19-22-10/h4,9,12H,3,5-7H2,1-2H3,(H2,16,18)(H,17,20)/t9-,12+/m1/s1
• InChIKey: XWLVHOKZNHJUQK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7428563
• LogD (pH = 7.4): 0.7449297
• Log P: 0.74495625
• 摩尔折射率: 87.2052 cm^3
• 极化性: 32.333508 Å^3
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.15
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 5