3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 595888
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C2CCOCC2)C(=O)NCC)onc(c1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1onc(c1)CC
• InChI: InChI=1S/C18H28N4O4/c1-3-12-10-16(26-21-12)18(24)20-13-9-15(17(23)19-4-2)22(11-13)14-5-7-25-8-6-14/h10,13-15H,3-9,11H2,1-2H3,(H,19,23)(H,20,24)/t13-,15-/m0/s1
• InChIKey: WJTBYEQROSBTRJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-ethylisoxazol-5-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.581201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0676222
• LogD (pH = 7.4): -0.62711465
• Log P: -0.4444718
• 摩尔折射率: 96.9296 cm^3
• 极化性: 36.907116 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6