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

• ChemBase编号: 708935
• 分子式: C21H32ClN5O2
• 平均质量: 421.96408
• 单一同位素质量: 421.22445297
• SMILES: n1nc([nH]c1CCNCc1c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCc1nnc([nH]1)C)Cl
• InChI: InChI=1S/C21H32ClN5O2/c1-16-24-21(26-25-16)8-9-23-13-17-12-18(22)6-7-20(17)29-15-19(28)14-27-10-4-2-3-5-11-27/h6-7,12,19,23,28H,2-5,8-11,13-15H2,1H3,(H,24,25,26)
• InChIKey: CTTXSGNBLNCDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[4-chloro-2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[4-chloro-2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-[4-chloro-2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 11.672739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.497661
• LogD (pH = 7.4): -1.4382056
• Log P: 1.7400078
• 摩尔折射率: 117.5493 cm^3
• 极化性: 45.127766 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10