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

• ChemBase编号: 728123
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(CN2CC(CC2)OC)c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: COC1CCN(C1)Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C18H24ClN3O2/c1-23-17-5-8-22(13-17)12-15-11-16(19)3-4-18(15)24-10-2-7-21-9-6-20-14-21/h3-4,6,9,11,14,17H,2,5,7-8,10,12-13H2,1H3
• InChIKey: ZENVUPGPASKPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1802624
• LogD (pH = 7.4): 1.868897
• Log P: 2.229129
• 摩尔折射率: 96.2847 cm^3
• 极化性: 37.257217 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8