3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 366699
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1cc(no1)O)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1onc(c1)O)C1CCOCC1
• InChI: InChI=1S/C18H29N3O4/c1-2-3-13-11-21(14-6-8-24-9-7-14)12-16(13)19-17(22)5-4-15-10-18(23)20-25-15/h10,13-14,16H,2-9,11-12H2,1H3,(H,19,22)(H,20,23)/t13-,16-/m0/s1
• InChIKey: JCZWCMUHDXMWDY-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.9693794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5700736
• LogD (pH = 7.4): 0.0017815237
• Log P: 0.005051113
• 摩尔折射率: 95.133 cm^3
• 极化性: 36.553707 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7