4-{5-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine

• ChemBase编号: 551697
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCOCC4)cc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23N3O4S/c1-2-14-17(20-12-26-14)19(24)22-7-3-4-13(22)15-5-6-16(27-15)18(23)21-8-10-25-11-9-21/h5-6,12-13H,2-4,7-11H2,1H3
• InChIKey: MIHVLICHGKZXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-[(5-{1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6359141
• LogD (pH = 7.4): 1.6359141
• Log P: 1.6359141
• 摩尔折射率: 101.385 cm^3
• 极化性: 37.94681 Å^3
• 极化表面积: 75.88 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: 0.93
• LOG S: -2.83
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4