(3-{3-[1-(2-methoxyethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}propyl)dimethylamine

• ChemBase编号: 383677
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c(c(n(c1)CCOC)c1cc(OCCCN(C)C)ccc1)c1ccccc1
• Canonical SMILES: COCCn1cnc(c1c1cccc(c1)OCCCN(C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25(2)13-8-15-28-21-12-7-11-20(17-21)23-22(19-9-5-4-6-10-19)24-18-26(23)14-16-27-3/h4-7,9-12,17-18H,8,13-16H2,1-3H3
• InChIKey: YMSQQYUOYUSVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[1-(2-methoxyethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}propyl)dimethylamine
• IUPAC传统名: (3-{3-[3-(2-methoxyethyl)-5-phenylimidazol-4-yl]phenoxy}propyl)dimethylamine
• 别名: (3-{3-[1-(2-methoxyethyl)-4-phenyl-1H-imidazol-5-yl]phenoxy}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015387163
• LogD (pH = 7.4): 1.6957239
• Log P: 3.5527115
• 摩尔折射率: 114.0786 cm^3
• 极化性: 46.690758 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.24
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10