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

• ChemBase编号: 595705
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)CC)CCNC(=O)c1cc(C2CNCC2)ccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C18H24N4O/c1-2-17-20-8-10-22(17)11-9-21-18(23)15-5-3-4-14(12-15)16-6-7-19-13-16/h3-5,8,10,12,16,19H,2,6-7,9,11,13H2,1H3,(H,21,23)
• InChIKey: GBTRCQYIVHQJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.990799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7152212
• LogD (pH = 7.4): -1.7177176
• Log P: 1.5165397
• 摩尔折射率: 91.7842 cm^3
• 极化性: 34.93943 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 0.8
• LOG S: -2.16
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6