N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 530271
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1sc(nc1C)C)C1CCCCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-12-16(24-13(2)19-12)10-17(22)20-14-9-18(23)21(11-14)15-7-5-3-4-6-8-15/h14-15H,3-11H2,1-2H3,(H,20,22)
• InChIKey: XVUYRRVNSIHMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3656645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.559001
• LogD (pH = 7.4): 1.5608578
• Log P: 1.5608815
• 摩尔折射率: 93.8252 cm^3
• 极化性: 36.551453 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4