N-{2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 313664
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1(C(=O)CNC(=O)C)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C27H28N2O4/c1-19(30)28-17-25(31)29-14-15-33-24-13-12-22(16-23(24)18-29)27(32)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,26-27,32H,14-15,17-18H2,1H3,(H,28,30)
• InChIKey: JGLRQRVVUHRGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.715093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.511386
• LogD (pH = 7.4): 2.511384
• Log P: 2.511386
• 摩尔折射率: 126.5899 cm^3
• 极化性: 48.981686 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6