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

• ChemBase编号: 467907
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(scc1CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)N
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H20N4O3S/c1-9-4-12(22-19-9)5-10-6-21-7-13(10)18-14(20)3-2-11-8-23-15(16)17-11/h4,8,10,13H,2-3,5-7H2,1H3,(H2,16,17)(H,18,20)/t10-,13+/m1/s1
• InChIKey: FNTJVNRSSOBVHX-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.018135738
• LogD (pH = 7.4): 0.0784316
• Log P: 0.079260804
• 摩尔折射率: 86.4313 cm^3
• 极化性: 32.597687 Å^3
• 极化表面积: 103.27 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: -0.56
• LOG S: -2.48
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6