3-[1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 723441
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nonc1C)C1N(Cc2c(c(OC)ccc2)OCCCn2cncc2)CCC1
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C21H27N5O3/c1-16-20(24-29-23-16)18-7-4-11-26(18)14-17-6-3-8-19(27-2)21(17)28-13-5-10-25-12-9-22-15-25/h3,6,8-9,12,15,18H,4-5,7,10-11,13-14H2,1-2H3
• InChIKey: ZBLOHVJBRMVQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-[1-({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

理论计算性质

Provided by Chembridge

• LOG S: -3.09
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 2.34

JChem

• 摩尔折射率: 110.6718 cm^3
• 极化性: 41.866623 Å^3
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.026395336
• LogD (pH = 7.4): 1.5746659
• Log P: 1.7101009