1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 640285
• 分子式: C22H35N5O3S
• 平均质量: 449.61
• 单一同位素质量: 449.24606101
• SMILES: n1c([nH]nc1)SCCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C22H35N5O3S/c1-29-20-8-7-18(14-23-9-12-31-22-24-17-25-26-22)13-21(20)30-16-19(28)15-27-10-5-3-2-4-6-11-27/h7-8,13,17,19,23,28H,2-6,9-12,14-16H2,1H3,(H,24,25,26)
• InChIKey: VOWQUOKABSGWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 7.2143025
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.405884
• LogD (pH = 7.4): -0.6502493
• Log P: 0.8911474
• 摩尔折射率: 126.9439 cm^3
• 极化性: 48.99897 Å^3
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.38
• LOG S: -3.01
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 11