5-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-3-(3-methoxyphenyl)-1,2-oxazole

• ChemBase编号: 841436
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(ccn2)CC)n(Cc2cc(no2)c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)Cn1ccnc1c1nccn1CC
• InChI: InChI=1S/C19H19N5O2/c1-3-23-9-7-20-18(23)19-21-8-10-24(19)13-16-12-17(22-26-16)14-5-4-6-15(11-14)25-2/h4-12H,3,13H2,1-2H3
• InChIKey: YNSBQOMFLYZGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-3-(3-methoxyphenyl)-1,2-oxazole
• IUPAC传统名: 5-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}-3-(3-methoxyphenyl)-1,2-oxazole
• 别名: 1-ethyl-1'-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.711236
• LogD (pH = 7.4): 2.8254962
• Log P: 2.827205
• 摩尔折射率: 118.7361 cm^3
• 极化性: 37.958473 Å^3
• 极化表面积: 70.9 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: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6