1-ethyl-4-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2,3-dihydro-1H-inden-2-yl)piperazine

• ChemBase编号: 759506
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C2(N3CCN(CC3)CC)Cc3c(C2)cccc3)nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C19H26N4OS/c1-3-22-8-10-23(11-9-22)19(18-20-17(14-25-2)21-24-18)12-15-6-4-5-7-16(15)13-19/h4-7H,3,8-14H2,1-2H3
• InChIKey: QTLLMCCSFTXBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2,3-dihydro-1H-inden-2-yl)piperazine
• IUPAC传统名: 1-ethyl-4-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-dihydroinden-2-yl)piperazine
• 别名: 1-ethyl-4-(2-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2,3-dihydro-1H-inden-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0250753
• LogD (pH = 7.4): 2.7497525
• Log P: 3.2587514
• 摩尔折射率: 104.8343 cm^3
• 极化性: 39.783497 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.07
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5