4-ethyl-N-[4-(3-methoxyphenoxy)phenyl]-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 403745
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)Nc2ccc(Oc3cc(OC)ccc3)cc2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O4/c1-4-23-12-13-24(15(2)20(23)25)21(26)22-16-8-10-17(11-9-16)28-19-7-5-6-18(14-19)27-3/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,26)
• InChIKey: CWPUBLHWOOYXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[4-(3-methoxyphenoxy)phenyl]-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-ethyl-N-[4-(3-methoxyphenoxy)phenyl]-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: 4-ethyl-N-[4-(3-methoxyphenoxy)phenyl]-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7893095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5398188
• LogD (pH = 7.4): 2.5398185
• Log P: 2.5398188
• 摩尔折射率: 107.0688 cm^3
• 极化性: 40.726948 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5