N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 733124
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCOCC3)CC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)[C@H]1CC[C@H](C1)NC(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-19(17-13-27-22-18(17)14-4-2-1-3-5-14)21-16-7-6-15(12-16)20(25)23-8-10-26-11-9-23/h1-5,13,15-16H,6-12H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: YCKWVCMDVCGZHM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.520774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4445382
• LogD (pH = 7.4): 1.4445384
• Log P: 1.4445387
• 摩尔折射率: 99.5825 cm^3
• 极化性: 38.97505 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.22
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4