N-(3-carbamoylphenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 424462
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H24N4O4/c20-18(25)14-3-1-4-15(11-14)21-19(26)23-8-7-22(16(12-23)6-9-24)13-17-5-2-10-27-17/h1-5,10-11,16,24H,6-9,12-13H2,(H2,20,25)(H,21,26)
• InChIKey: OKOQWJSNUSLJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.023593
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8766205
• LogD (pH = 7.4): 0.17561579
• Log P: 0.23686722
• 摩尔折射率: 102.351 cm^3
• 极化性: 38.14412 Å^3
• 极化表面积: 112.04 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: -0.15
• LOG S: -3.1
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 6