(3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine

• ChemBase编号: 402788
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2[C@H](COCC2)CC)cc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-2-15-11-23-10-9-21(15)18(22)14-7-3-12(4-8-14)16-19-17(24-20-16)13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-11H2,1H3/t15-/m0/s1
• InChIKey: XXXYNSQJLAWHGY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine
• IUPAC传统名: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine
• 别名: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9321346
• LogD (pH = 7.4): 2.9321346
• Log P: 2.9321346
• 摩尔折射率: 100.8142 cm^3
• 极化性: 34.293682 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4