N-(1-propylcyclopropyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 636713
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(NC(=O)CN2Cc3c(OCC2)cccc3)(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-2-7-17(8-9-17)18-16(20)13-19-10-11-21-15-6-4-3-5-14(15)12-19/h3-6H,2,7-13H2,1H3,(H,18,20)
• InChIKey: BMZIPCCIPYZHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-propylcyclopropyl)-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-(1-propylcyclopropyl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1-propylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.346465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2225598
• LogD (pH = 7.4): 2.1498756
• Log P: 2.1933954
• 摩尔折射率: 82.8728 cm^3
• 极化性: 32.53462 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5