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

• ChemBase编号: 407001
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(oc(c1CN1CCN(C(=O)C)CCC1)C)c1sccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H21N3O2S/c1-12-14(17-16(21-12)15-5-3-10-22-15)11-18-6-4-7-19(9-8-18)13(2)20/h3,5,10H,4,6-9,11H2,1-2H3
• InChIKey: IGPUNJVFKSOYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[5-methyl-2-(2-thienyl)-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): -0.114903614
• LogD (pH = 7.4): 1.0006648
• Log P: 1.0734591
• 摩尔折射率: 97.1158 cm^3
• 极化性: 33.770336 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3