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

• ChemBase编号: 830529
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: n1[nH]c(cn1)SCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCSc1cnn[nH]1)O)CC
• InChI: InChI=1S/C19H31N5O3S/c1-4-24(5-2)13-16(25)14-27-17-7-6-15(10-18(17)26-3)11-20-8-9-28-19-12-21-23-22-19/h6-7,10,12,16,20,25H,4-5,8-9,11,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: BCELKKXLIHUEOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3642917
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7467666
• LogD (pH = 7.4): -1.9266413
• Log P: -0.34137315
• 摩尔折射率: 114.06 cm^3
• 极化性: 44.1997 Å^3
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.0
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 10