2-(2-hydroxyethyl)-N-[2-(2-methoxyphenoxy)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 723602
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccccc1Oc1ccccc1OC
• InChI: InChI=1S/C20H23N3O5/c1-27-17-8-4-5-9-18(17)28-16-7-3-2-6-14(16)22-20(26)23-12-11-21-19(25)15(23)10-13-24/h2-9,15,24H,10-13H2,1H3,(H,21,25)(H,22,26)
• InChIKey: QISGZJQJABTBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.689545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9723843
• LogD (pH = 7.4): 0.97236335
• Log P: 0.9723845
• 摩尔折射率: 103.8326 cm^3
• 极化性: 39.538162 Å^3
• 极化表面积: 100.13 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: -0.91
• LOG S: -2.54
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6