N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 475594
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)CCn1ccnc1C
• InChI: InChI=1S/C18H24N4O/c1-14-20-9-10-22(14)12-11-21(2)18(23)17-6-4-3-5-16(17)15-7-8-19-13-15/h3-6,9-10,15,19H,7-8,11-13H2,1-2H3
• InChIKey: HJQMUOOYZFUABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-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): -3.2066834
• LogD (pH = 7.4): -2.0718164
• Log P: 1.0396799
• 摩尔折射率: 92.054 cm^3
• 极化性: 34.94071 Å^3
• 极化表面积: 50.16 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: -0.15
• LOG S: -2.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5