1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole

• ChemBase编号: 313885
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(Cc2ccc(cc2)OCCn2cncc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C17H23N3O2/c1-21-17-6-8-20(13-17)12-15-2-4-16(5-3-15)22-11-10-19-9-7-18-14-19/h2-5,7,9,14,17H,6,8,10-13H2,1H3
• InChIKey: QDOSVOFIQHBDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole
• IUPAC传统名: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)imidazole
• 别名: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8881315
• LogD (pH = 7.4): 0.3164626
• Log P: 1.5651246
• 摩尔折射率: 86.6145 cm^3
• 极化性: 33.549732 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 0.8
• LOG S: -1.07
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7