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

• ChemBase编号: 793648
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2noc(c2)CCC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1noc(c1)CCC
• InChI: InChI=1S/C19H30N4O4/c1-3-5-15-11-16(22-27-15)18(24)21-13-10-17(19(25)20-4-2)23(12-13)14-6-8-26-9-7-14/h11,13-14,17H,3-10,12H2,1-2H3,(H,20,25)(H,21,24)/t13-,17-/m0/s1
• InChIKey: KBXJQMIKJIYNCV-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.513004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4013332
• LogD (pH = 7.4): 0.120536365
• Log P: 0.35612378
• 摩尔折射率: 101.7364 cm^3
• 极化性: 38.739784 Å^3
• 极化表面积: 96.7 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: 1.19
• LOG S: -2.98
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7