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

• ChemBase编号: 823368
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H21N3O3S/c1-3-4-15-17-14(9-23-15)16(20)18-13-8-21-7-11(13)6-12-5-10(2)19-22-12/h5,9,11,13H,3-4,6-8H2,1-2H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: JQQAYYXXFMSRJS-YPMHNXCESA-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.696547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5792987
• LogD (pH = 7.4): 1.5793062
• Log P: 1.5793064
• 摩尔折射率: 87.3256 cm^3
• 极化性: 33.000294 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.01
• LOG S: -2.51
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6