2-hydroxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 348051
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(n2cccc2)ccc1O)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C18H23N3O3/c1-20-10-11-24-15(13-20)6-7-19-18(23)16-12-14(4-5-17(16)22)21-8-2-3-9-21/h2-5,8-9,12,15,22H,6-7,10-11,13H2,1H3,(H,19,23)
• InChIKey: BLFHMEUBNUWMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.279377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58154476
• LogD (pH = 7.4): 2.0605936
• Log P: 2.2753863
• 摩尔折射率: 103.3956 cm^3
• 极化性: 36.124027 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.68
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5