N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 354541
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1ccc(cc1)C1CNCC1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)C1CNCC1)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-11-10-20-17(22)13-21(2)18(23)15-6-4-14(5-7-15)16-8-9-19-12-16/h4-7,10-11,16,19H,3,8-9,12-13H2,1-2H3
• InChIKey: NFWOEFRBRGPHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5039055
• LogD (pH = 7.4): -1.8012735
• Log P: 1.2693418
• 摩尔折射率: 92.2125 cm^3
• 极化性: 34.93466 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: 0.21
• LOG S: -2.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5