1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane

• ChemBase编号: 843864
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCCNCC1
• Canonical SMILES: Cc1oc(nc1CN1CCNCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-12-15(11-23-8-3-6-21-7-9-23)22-16(24-12)13-4-2-5-14(10-13)17(18,19)20/h2,4-5,10,21H,3,6-9,11H2,1H3
• InChIKey: RSPJRDDKXBMLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane
• 别名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2371483
• LogD (pH = 7.4): 0.031253994
• Log P: 2.5642173
• 摩尔折射率: 96.6337 cm^3
• 极化性: 32.71881 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.53
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3