3-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 685350
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(ncn2CCN2C(=O)OCCC2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: O=C1OCCCN1CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-20-12-16(22-14)18-17(15-6-3-2-4-7-15)21-13-24(18)10-9-23-8-5-11-26-19(23)25/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,20,22)
• InChIKey: QZVFLPNUQJWZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• 别名: 3-[2-(2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 13.655273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1486868
• LogD (pH = 7.4): 1.8025155
• Log P: 1.8224639
• 摩尔折射率: 97.5212 cm^3
• 极化性: 39.850704 Å^3
• 极化表面积: 76.04 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: 2.3
• LOG S: -3.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5