2-hydroxy-N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methoxybenzamide

• ChemBase编号: 531582
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)NCC2CN(Cc3ncc[nH]3)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O3/c1-24-13-2-3-14(15(22)8-13)17(23)20-9-12-4-7-21(10-12)11-16-18-5-6-19-16/h2-3,5-6,8,12,22H,4,7,9-11H2,1H3,(H,18,19)(H,20,23)
• InChIKey: YYNPAHKTPLHBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methoxybenzamide
• IUPAC传统名: 2-hydroxy-N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methoxybenzamide
• 别名: 2-hydroxy-N-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methoxybenzamide

理论计算性质

Provided by Chembridge

• LOG S: -2.29
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.47

JChem

• 摩尔折射率: 90.9409 cm^3
• 极化性: 34.55942 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.15639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.53405845
• LogD (pH = 7.4): 0.7236222
• Log P: 0.6940722