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

• ChemBase编号: 327031
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O/c1-25-19-9-5-4-8-18(19)24-20(25)11-13-23-21(26)17-7-3-2-6-16(17)15-10-12-22-14-15/h2-9,15,22H,10-14H2,1H3,(H,23,26)
• InChIKey: IMONQEVXHKTOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0793245
• LogD (pH = 7.4): -0.5430242
• Log P: 2.3305986
• 摩尔折射率: 103.2223 cm^3
• 极化性: 40.626312 Å^3
• 极化表面积: 58.95 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: 2.39
• LOG S: -3.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5