2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide

• ChemBase编号: 422253
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)NCCC2OCCN(Cc3nc[nH]c3)C2)c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1O)NCCC1OCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O3/c22-16-4-2-1-3-15(16)17(23)19-6-5-14-11-21(7-8-24-14)10-13-9-18-12-20-13/h1-4,9,12,14,22H,5-8,10-11H2,(H,18,20)(H,19,23)
• InChIKey: CXVQTAXBJPZJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide
• 别名: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.200218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18882594
• LogD (pH = 7.4): 0.9002773
• Log P: 0.88789684
• 摩尔折射率: 90.6884 cm^3
• 极化性: 34.574974 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.51
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6