2-ethyl-4-methyl-N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 567972
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(nc(o1)CC)C)C(=O)N[C@H]1C[C@@H](C(=O)Nc2c(SC)cccc2)CC1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C20H25N3O3S/c1-4-17-21-12(2)18(26-17)20(25)22-14-10-9-13(11-14)19(24)23-15-7-5-6-8-16(15)27-3/h5-8,13-14H,4,9-11H2,1-3H3,(H,22,25)(H,23,24)/t13-,14+/m0/s1
• InChIKey: YMUGGEOQFDDDKZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(1R*,3S*)-3-({[2-(methylthio)phenyl]amino}carbonyl)cyclopentyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.50439
• LogD (pH = 7.4): 2.5043898
• Log P: 2.504391
• 摩尔折射率: 107.9684 cm^3
• 极化性: 40.54274 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.25
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6