1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 590379
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C20H21N3O5/c1-27-16-5-4-13-8-15(3-2-14(13)9-16)17-10-22(6-7-28-17)19(25)12-23-11-18(24)21-20(23)26/h2-5,8-9,17H,6-7,10-12H2,1H3,(H,21,24,26)
• InChIKey: IITGBPQFTCKWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2893609
• LogD (pH = 7.4): 0.28680107
• Log P: 0.28939366
• 摩尔折射率: 99.9137 cm^3
• 极化性: 39.795162 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4