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

• ChemBase编号: 515662
• 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(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26FN3O2/c1-15-18(16(2)26-22-15)8-9-20(25)24-11-5-10-23(12-13-24)14-17-6-3-4-7-19(17)21/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: QXQQGDMMACGRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(2-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): 0.4796965
• LogD (pH = 7.4): 1.9596134
• Log P: 2.1657035
• 摩尔折射率: 100.5099 cm^3
• 极化性: 37.67972 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