1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 636630
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C21H23N5O3/c1-15-4-6-16(7-5-15)17-11-18-13-25(9-10-29-21(18)19(27)12-17)20(28)3-2-8-26-14-22-23-24-26/h4-7,11-12,14,27H,2-3,8-10,13H2,1H3
• InChIKey: XLDFRPMJVOSMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 7-(4-methylphenyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.650732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2491062
• LogD (pH = 7.4): 2.2467222
• Log P: 2.249137
• 摩尔折射率: 121.9543 cm^3
• 极化性: 42.33933 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.86
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5