2-ethyl-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: 506805
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-4-14-17-10(3)15(23-14)16(20)18-13-8-21-7-11(13)6-12-5-9(2)19-22-12/h5,11,13H,4,6-8H2,1-3H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: QBRNHKOBPCKXIP-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-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-ethyl-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-ethyl-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: 13.988852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0126185
• LogD (pH = 7.4): 1.0126958
• Log P: 1.0126969
• 摩尔折射率: 87.4722 cm^3
• 极化性: 32.92507 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: 0.94
• LOG S: -2.45
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5