3-(dimethyl-1,2-oxazol-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 377306
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-18(16(2)24-20-15)9-10-19(23)22-12-6-11-21(13-14-22)17-7-4-3-5-8-17/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: XWNVIRMTBNOMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1060216
• LogD (pH = 7.4): 2.1884892
• Log P: 2.1896486
• 摩尔折射率: 96.1794 cm^3
• 极化性: 35.78228 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4