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

• ChemBase编号: 463494
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-13-17(12-24-7-4-8-25(10-9-24)14(2)26)23-18(27-13)15-5-3-6-16(11-15)19(20,21)22/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: QYMFVTFBHGMJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-({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: 0
• LogD (pH = 5.5): 0.7030049
• LogD (pH = 7.4): 2.0396101
• Log P: 2.1741595
• 摩尔折射率: 106.1996 cm^3
• 极化性: 36.13928 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.15
• LOG S: -4.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3