4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-oxazepan-5-one

• ChemBase编号: 623782
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(=O)CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCOCCC1=O
• InChI: InChI=1S/C17H20N2O3/c1-12-4-3-5-14(10-12)17-18-15(13(2)22-17)11-19-7-9-21-8-6-16(19)20/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: RLSKBHJFYCYMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-oxazepan-5-one
• IUPAC传统名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-oxazepan-5-one
• 别名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7940147
• LogD (pH = 7.4): 1.7940193
• Log P: 1.7940195
• 摩尔折射率: 93.5354 cm^3
• 极化性: 32.332222 Å^3
• 极化表面积: 55.57 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: 2.18
• LOG S: -3.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3