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

• ChemBase编号: 686977
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)N)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C14H18N4O3S/c1-7-3-10(21-18-7)4-9-5-20-6-11(9)17-13(19)12-8(2)16-14(15)22-12/h3,9,11H,4-6H2,1-2H3,(H2,15,16)(H,17,19)/t9-,11+/m1/s1
• InChIKey: LKNXAFGJFJWCPY-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-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-methyl-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-methyl-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: 14.490415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041974645
• LogD (pH = 7.4): 0.04438947
• Log P: 0.044420384
• 摩尔折射率: 82.5783 cm^3
• 极化性: 30.511196 Å^3
• 极化表面积: 103.27 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: -0.31
• LOG S: -2.6
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 4