2-(ethylamino)-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: 655620
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-4-17-16-18-10(3)14(24-16)15(21)19-13-8-22-7-11(13)6-12-5-9(2)20-23-12/h5,11,13H,4,6-8H2,1-3H3,(H,17,18)(H,19,21)/t11-,13+/m1/s1
• InChIKey: CLJSTHIZTJCJMW-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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: 14.414075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70273733
• LogD (pH = 7.4): 0.7029299
• Log P: 0.7029324
• 摩尔折射率: 92.8203 cm^3
• 极化性: 34.158157 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6