N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 712460
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1oc(cc1CC(C)C)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)9-16-10-17(25-21-16)11-20-19(23)13-22-7-8-24-18-6-4-3-5-15(18)12-22/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: WIXPEHREUNEDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-isobutylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.076714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5257509
• LogD (pH = 7.4): 2.039927
• Log P: 2.0526764
• 摩尔折射率: 96.1985 cm^3
• 极化性: 36.922928 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: 2.62
• LOG S: -3.94
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6