2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 860633
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1oc(cc1C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cc1onc(c1)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-12-8-15(22-19-12)10-17(20)18-11-13-6-7-21-16-5-3-2-4-14(16)9-13/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,20)
• InChIKey: WYHWBQAZESKJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.971029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6351111
• LogD (pH = 7.4): 1.6351159
• Log P: 1.6351159
• 摩尔折射率: 83.1673 cm^3
• 极化性: 31.721506 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.78
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4