N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 487012
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)csc1C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-13(21-18-9)4-11-6-20-7-14(11)17-15(19)5-12-8-22-10(2)16-12/h3,8,11,14H,4-7H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: SQEJDIGSDXMHNJ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.45542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41300404
• LogD (pH = 7.4): 0.41434994
• Log P: 0.41436717
• 摩尔折射率: 82.1491 cm^3
• 极化性: 31.36379 Å^3
• 极化表面积: 77.25 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: 1
• Log P: -0.37
• LOG S: -2.54
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5