4-(cyclobutylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 563102
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CC1CCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCC1)c1cccnc1
• InChI: InChI=1S/C19H22N2O2/c22-18-10-16(15-5-2-6-20-11-15)9-17-13-21(7-8-23-19(17)18)12-14-3-1-4-14/h2,5-6,9-11,14,22H,1,3-4,7-8,12-13H2
• InChIKey: GCFGDUMMURVGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(cyclobutylmethyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(cyclobutylmethyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.624041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31274807
• LogD (pH = 7.4): 2.1194396
• Log P: 2.7802918
• 摩尔折射率: 90.5981 cm^3
• 极化性: 36.484158 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.57
• LOG S: -2.65
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3