4-{5-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine

• ChemBase编号: 784438
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: C(=O)(N1C(c2sc(C(=O)N3CCOCC3)cc2)CCC1)c1n(ccn1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nccn1C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c1-20-8-6-19-16(20)18(24)22-7-2-3-13(22)14-4-5-15(26-14)17(23)21-9-11-25-12-10-21/h4-6,8,13H,2-3,7,9-12H2,1H3
• InChIKey: MFBNSIOZXZDKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-[(5-{1-[(1-methyl-1H-imidazol-2-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): 1.0672238
• LogD (pH = 7.4): 1.0688192
• Log P: 1.0688396
• 摩尔折射率: 98.7026 cm^3
• 极化性: 36.909218 Å^3
• 极化表面积: 67.67 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: 0.03
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3