3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

• ChemBase编号: 862017
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CCn1c(CO)nc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O2/c1-3-10-23(13-17-20-9-12-22(17)2)19(26)8-11-24-16-7-5-4-6-15(16)21-18(24)14-25/h4-7,9,12,25H,3,8,10-11,13-14H2,1-2H3
• InChIKey: LQTRMFWMXSANPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32785895
• LogD (pH = 7.4): 0.90823764
• Log P: 0.9265783
• 摩尔折射率: 99.4714 cm^3
• 极化性: 39.366245 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 8