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

• ChemBase编号: 325878
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN(C(=O)c1cc(ccc1O)n1cccc1)C(c1ccncc1)C
• InChI: InChI=1S/C19H19N3O2/c1-14(15-7-9-20-10-8-15)21(2)19(24)17-13-16(5-6-18(17)23)22-11-3-4-12-22/h3-14,23H,1-2H3
• InChIKey: MHMRZNKWLVMCLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.254087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3942735
• LogD (pH = 7.4): 3.494973
• Log P: 3.5025673
• 摩尔折射率: 103.5376 cm^3
• 极化性: 35.962967 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4