3-{[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 372995
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-16-17(25-12(2)21-16)19(24)22-8-7-14(11-22)9-13-5-4-6-15(10-13)18(20)23/h4-6,10,14H,3,7-9,11H2,1-2H3,(H2,20,23)
• InChIKey: UBHQYNUIWSVKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}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): 2.2171469
• LogD (pH = 7.4): 2.2172234
• Log P: 2.2172244
• 摩尔折射率: 99.3684 cm^3
• 极化性: 37.239944 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: 1.3
• LOG S: -2.92
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5