3-cyclopentaneamido-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 733902
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13(18-20-10-11-25-18)22(2)19(24)15-8-5-9-16(12-15)21-17(23)14-6-3-4-7-14/h5,8-14H,3-4,6-7H2,1-2H3,(H,21,23)
• InChIKey: LOXDDUDKNXDOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.671739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2029116
• LogD (pH = 7.4): 3.2030764
• Log P: 3.2030787
• 摩尔折射率: 100.0359 cm^3
• 极化性: 37.585197 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5