6-[({[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 531144
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNCC1(O)CNCCOC1
• Canonical SMILES: Cn1c(CNCC2(O)CNCCOC2)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-23-13-3-2-11(16(17,18)19)6-12(13)22-14(23)7-21-9-15(24)8-20-4-5-25-10-15/h2-3,6,20-21,24H,4-5,7-10H2,1H3
• InChIKey: OSRSMUCWGNXKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.284011
• LogD (pH = 7.4): -1.1438862
• Log P: 0.70307374
• 摩尔折射率: 86.0649 cm^3
• 极化性: 33.974384 Å^3
• 极化表面积: 71.34 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: 3
• Log P: 1.05
• LOG S: -0.76
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5