3-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 535561
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C1(=O)N(CCNC(=O)c2cc(c3ccc(cc3)O)ccc2)CCN1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C18H19N3O3/c22-16-6-4-13(5-7-16)14-2-1-3-15(12-14)17(23)19-8-10-21-11-9-20-18(21)24/h1-7,12,22H,8-11H2,(H,19,23)(H,20,24)
• InChIKey: QCYMWSAGEDYSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 4'-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861873
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3553478
• LogD (pH = 7.4): 1.3538787
• Log P: 1.3553667
• 摩尔折射率: 91.0449 cm^3
• 极化性: 35.525482 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.38
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5