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

• ChemBase编号: 649723
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(C(=O)c2oncc2)C(c2sc(C(=O)N3CCCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccno1)N1CCOCCC1
• InChI: InChI=1S/C18H21N3O4S/c22-17(14-6-7-19-25-14)21-9-1-3-13(21)15-4-5-16(26-15)18(23)20-8-2-11-24-12-10-20/h4-7,13H,1-3,8-12H2
• InChIKey: ZENHWLMDBSNACI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9305948
• LogD (pH = 7.4): 0.9305949
• Log P: 0.9305949
• 摩尔折射率: 97.5588 cm^3
• 极化性: 36.19771 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3