4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 327486
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1nn(c(n1)C)CCCN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCCn1nnnc1C)c1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-3-4-7-19(15)17-12-18-14-25(10-11-28-21(18)20(27)13-17)8-5-9-26-16(2)22-23-24-26/h3-4,6-7,12-13,27H,5,8-11,14H2,1-2H3
• InChIKey: SKWWMDZOCXWEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6502495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8062682
• LogD (pH = 7.4): 2.4444373
• Log P: 2.806739
• 摩尔折射率: 122.1249 cm^3
• 极化性: 42.49916 Å^3
• 极化表面积: 76.3 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: 2.31
• LOG S: -2.93
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5