(1R,2S)-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-2-propylcyclopropane-1-carboxamide

• ChemBase编号: 378446
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c(oc(c1CNC(=O)[C@@H]1C[C@@H]1CCC)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c1-3-6-19-14-22(19)25(32)28-16-23-17(2)33-26(30-23)20-8-4-9-21(13-20)29-24(31)11-10-18-7-5-12-27-15-18/h4-5,7-9,12-13,15,19,22H,3,6,10-11,14,16H2,1-2H3,(H,28,32)(H,29,31)/t19-,22+/m0/s1
• InChIKey: FXAYPUHQWPHREB-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-2-propylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-2-propylcyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-2-propylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.549074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3285387
• LogD (pH = 7.4): 3.4191322
• Log P: 3.4204547
• 摩尔折射率: 137.5925 cm^3
• 极化性: 48.971912 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -7.09
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8