N-(3-hydroxypropyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 457674
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C(C(=O)N(C(C)C)CCCO)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: OCCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C(C)C
• InChI: InChI=1S/C18H29N3O4/c1-13(2)21(8-4-10-22)17(23)11-16-18(24)19-7-9-20(16)12-15-6-5-14(3)25-15/h5-6,13,16,22H,4,7-12H2,1-3H3,(H,19,24)
• InChIKey: MGSZOZFFZTULQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-isopropyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-hydroxypropyl)-N-isopropyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.958858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0339756
• LogD (pH = 7.4): -0.40991557
• Log P: -0.39175507
• 摩尔折射率: 95.4458 cm^3
• 极化性: 36.769466 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.5
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8