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

• ChemBase编号: 361860
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nnnn1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H18N6O2/c28-19-12-16(15-5-4-8-22-13-15)11-17-14-26(9-10-29-20(17)19)21-23-24-25-27(21)18-6-2-1-3-7-18/h1-8,11-13,28H,9-10,14H2
• InChIKey: KVDFBOUCTCNGDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2648237
• LogD (pH = 7.4): 3.3207092
• Log P: 3.3242285
• 摩尔折射率: 110.9618 cm^3
• 极化性: 42.50547 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.6
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3