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

• ChemBase编号: 700740
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCCOCC4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nonc1C)N1CCOCCC1
• InChI: InChI=1S/C18H22N4O4S/c1-12-16(20-26-19-12)18(24)22-8-2-4-13(22)14-5-6-15(27-14)17(23)21-7-3-10-25-11-9-21/h5-6,13H,2-4,7-11H2,1H3
• InChIKey: UIKKWQDLTHLEKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7521142
• LogD (pH = 7.4): 0.7521142
• Log P: 0.7521142
• 摩尔折射率: 100.8294 cm^3
• 极化性: 37.134243 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.06
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3