3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 619791
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26FN3O2/c1-15-19(16(2)26-22-15)8-9-20(25)24-11-3-10-23(12-13-24)14-17-4-6-18(21)7-5-17/h4-7H,3,8-14H2,1-2H3
• InChIKey: MAFNVDOCWJDTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30462843
• LogD (pH = 7.4): 1.8819203
• Log P: 2.1657035
• 摩尔折射率: 100.5099 cm^3
• 极化性: 37.679867 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5