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

• ChemBase编号: 384474
• 分子式: C21H21F3N4O3
• 平均质量: 434.4116496
• 单一同位素质量: 434.15657521
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O3/c22-21(23,24)16-5-1-4-15(12-16)13-18-25-19(31-26-18)14-27-7-3-8-28(10-9-27)20(29)17-6-2-11-30-17/h1-2,4-6,11-12H,3,7-10,13-14H2
• InChIKey: GQXFQYZWQJMAJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.727286
• LogD (pH = 7.4): 3.0801451
• Log P: 3.0871441
• 摩尔折射率: 108.1119 cm^3
• 极化性: 39.14704 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.49
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5