N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 409008
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-22-13-12-20-17(22)14-21(4)18(23)16-8-6-15(7-9-16)10-11-19(2,3)24/h6-9,12-13,24H,5,10-11,14H2,1-4H3
• InChIKey: CRWGFZVBEZWZJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6596382
• LogD (pH = 7.4): 2.1772661
• Log P: 2.1939237
• 摩尔折射率: 96.6984 cm^3
• 极化性: 36.59919 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7