2-(1H-imidazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 788714
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC1OCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C23H25N3O2/c1-17-7-2-3-8-18(17)15-26(16-19-9-6-14-28-19)23(27)21-11-5-4-10-20(21)22-24-12-13-25-22/h2-5,7-8,10-13,19H,6,9,14-16H2,1H3,(H,24,25)
• InChIKey: WUTTWDZLNPFSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.268507
• LogD (pH = 7.4): 3.8150907
• Log P: 3.834022
• 摩尔折射率: 120.8947 cm^3
• 极化性: 42.62114 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.84
• LOG S: -3.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6