N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 488363
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-17(23-12-20-13)8-10-21(2)18(22)16-6-4-3-5-15(16)14-7-9-19-11-14/h3-6,12,14,19H,7-11H2,1-2H3
• InChIKey: LAUNHZJCWSABFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2895775
• LogD (pH = 7.4): -0.9247589
• Log P: 1.9454249
• 摩尔折射率: 94.7348 cm^3
• 极化性: 35.894135 Å^3
• 极化表面积: 45.23 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: 0.76
• LOG S: -2.25
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5