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

• ChemBase编号: 407611
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H21N3O3S/c1-9-4-13(22-19-9)5-12-7-21-8-14(12)18-16(20)6-15-10(2)17-11(3)23-15/h4,12,14H,5-8H2,1-3H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: ZNZWDULQBUUGQF-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.29230264
• Log P: 0.29232645
• 摩尔折射率: 86.8967 cm^3
• 极化性: 33.112404 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
• Acid pKa: 14.638642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29044068

Provided by Chembridge

• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1