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

• ChemBase编号: 829911
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(=O)N(CCNC(=O)c2ccc(Oc3ccc(cc3)OC)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H21N3O4/c1-25-15-6-8-17(9-7-15)26-16-4-2-14(3-5-16)18(23)20-10-12-22-13-11-21-19(22)24/h2-9H,10-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: JBWRIDDUHXNBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-methoxyphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 4-(4-methoxyphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.490188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3543223
• LogD (pH = 7.4): 1.3543222
• Log P: 1.3543226
• 摩尔折射率: 96.6318 cm^3
• 极化性: 36.851208 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7