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

• ChemBase编号: 480238
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCSCC4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncoc1C)N1CCSCC1
• InChI: InChI=1S/C18H21N3O3S2/c1-12-16(19-11-24-12)18(23)21-6-2-3-13(21)14-4-5-15(26-14)17(22)20-7-9-25-10-8-20/h4-5,11,13H,2-3,6-10H2,1H3
• InChIKey: QYBRNUOYJAENSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6930509
• LogD (pH = 7.4): 1.6930509
• Log P: 1.6930509
• 摩尔折射率: 103.1466 cm^3
• 极化性: 38.447803 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.02
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3