1-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 411376
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-18-23(17-26-12-7-13-27(15-14-26)19(2)28)25-24(29-18)20-8-6-11-22(16-20)30-21-9-4-3-5-10-21/h3-6,8-11,16H,7,12-15,17H2,1-2H3
• InChIKey: MSVXMLIFUFNKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[5-methyl-2-(3-phenoxyphenyl)-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): 1.320825
• LogD (pH = 7.4): 2.660759
• Log P: 2.7965982
• 摩尔折射率: 126.4667 cm^3
• 极化性: 45.414127 Å^3
• 极化表面积: 58.81 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: 4.33
• LOG S: -5.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5