N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 861713
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-16-4-7-18(8-5-16)28-13-12-24(3)21(26)14-20-22(27)23-10-11-25(20)15-19-9-6-17(2)29-19/h4-9,20H,10-15H2,1-3H3,(H,23,27)
• InChIKey: IPRLEGHRZVCELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.630044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89530766
• LogD (pH = 7.4): 1.5993531
• Log P: 1.6224753
• 摩尔折射率: 110.7141 cm^3
• 极化性: 42.63482 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 3.81
• LOG S: -1.73
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8