N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide

• ChemBase编号: 551344
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)C(=O)NC2CCCC2)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H26N2O4/c1-15-6-8-16(9-7-15)17-12-18-14-25(10-11-29-21(18)20(26)13-17)23(28)22(27)24-19-4-2-3-5-19/h6-9,12-13,19,26H,2-5,10-11,14H2,1H3,(H,24,27)
• InChIKey: NBYXJOZVHULYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• IUPAC传统名: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• 别名: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.650316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4004211
• LogD (pH = 7.4): 3.398035
• Log P: 3.4004517
• 摩尔折射率: 110.4514 cm^3
• 极化性: 43.683426 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3