N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 739859
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-13(2)23-17(21-12)8-10-20-18(22)16-6-4-3-5-15(16)14-7-9-19-11-14/h3-6,14,19H,7-11H2,1-2H3,(H,20,22)
• InChIKey: UYRJJXYGBHLAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.176423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9791757
• LogD (pH = 7.4): -0.6141888
• Log P: 2.256688
• 摩尔折射率: 94.2713 cm^3
• 极化性: 35.814884 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5