3-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 691945
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(ncc1)CC)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H24N4O3/c1-3-16-18-5-7-21(16)6-4-17(22)19-15-11-23-10-13(15)9-14-8-12(2)20-24-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: PHPDLOHRPCGSKI-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7412467
• LogD (pH = 7.4): 0.055773307
• Log P: 0.2527137
• 摩尔折射率: 89.2675 cm^3
• 极化性: 34.04012 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.63
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7