4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 457517
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(C(=O)N2Cc3c(OCC2)cccc3)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c23-20(22-10-11-24-18-9-5-4-8-16(18)14-22)19-13-17(21-25-19)12-15-6-2-1-3-7-15/h1-9,19H,10-14H2
• InChIKey: NCGIJQVKYMPNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.321745
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9863758
• LogD (pH = 7.4): 2.9919562
• Log P: 2.992028
• 摩尔折射率: 93.9133 cm^3
• 极化性: 36.496243 Å^3
• 极化表面积: 51.13 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: 4.0
• LOG S: -2.62
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3