3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 635258
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-17(25-12-21-13)5-6-18(23)22-8-7-15(11-22)9-14-3-2-4-16(10-14)19(20)24/h2-4,10,12,15H,5-9,11H2,1H3,(H2,20,24)
• InChIKey: OELXCHNFDUZLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]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): 1.8180238
• LogD (pH = 7.4): 1.8183537
• Log P: 1.8183578
• 摩尔折射率: 99.1072 cm^3
• 极化性: 37.513004 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6