5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 570152
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC=C(C)C)C(=O)NCC)ncoc1CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1ncoc1CC
• InChI: InChI=1S/C19H30N4O3/c1-5-16-17(21-12-26-16)19(25)22-14-10-15(18(24)20-6-2)23(11-14)9-7-8-13(3)4/h8,12,14-15H,5-7,9-11H2,1-4H3,(H,20,24)(H,22,25)/t14-,15-/m0/s1
• InChIKey: RVTJORQBGLVSQD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-ethyl-1,3-oxazol-4-yl)carbonyl]amino}-1-(4-methylpent-3-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.232924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44599235
• LogD (pH = 7.4): 0.9948391
• Log P: 1.1776223
• 摩尔折射率: 101.8005 cm^3
• 极化性: 38.485275 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8