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

• ChemBase编号: 524998
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-15-18(26-20(31-15)16-5-7-17(8-6-16)22(23,24)25)14-27-9-3-10-28(12-11-27)21(29)19-4-2-13-30-19/h2,4-8,13H,3,9-12,14H2,1H3
• InChIKey: QDCKPOOAISQCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-diazepane
• 别名: 1-(2-furoyl)-4-({5-methyl-2-[4-(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): 2.024312
• LogD (pH = 7.4): 3.034035
• Log P: 3.0885806
• 摩尔折射率: 119.261 cm^3
• 极化性: 40.585648 Å^3
• 极化表面积: 62.72 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: 0
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4