2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 482839
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CNC(=O)CN1CCCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-18-9-5-4-8-16(18)17-12-15(25-21-17)13-20-19(23)14-22-10-6-2-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: UEOSYPSLNMJKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-azepan-1-yl-N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.329778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.122088276
• LogD (pH = 7.4): 1.815296
• Log P: 2.264245
• 摩尔折射率: 96.6941 cm^3
• 极化性: 38.360806 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6