3-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 619424
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(CC(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O2S/c1-12-17(25-13(2)21-12)10-18(23)22-7-6-15(11-22)8-14-4-3-5-16(9-14)19(20)24/h3-5,9,15H,6-8,10-11H2,1-2H3,(H2,20,24)
• InChIKey: YSDNHEHRYSMYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4949732
• LogD (pH = 7.4): 1.4968302
• Log P: 1.496854
• 摩尔折射率: 98.7929 cm^3
• 极化性: 37.43293 Å^3
• 极化表面积: 76.29 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: 1.78
• LOG S: -3.33
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5