N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 741118
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H21N3O5/c1-12-13(19(26)22-9-8-20-17(24)15(22)7-10-23)4-2-5-14(12)21-18(25)16-6-3-11-27-16/h2-6,11,15,23H,7-10H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ZFGFBOXIVBAVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(3-{[2-(2-hydroxyethyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.987525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2417955
• LogD (pH = 7.4): 0.24169026
• Log P: 0.24179691
• 摩尔折射率: 99.6329 cm^3
• 极化性: 36.648586 Å^3
• 极化表面积: 111.88 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: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.9
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 5