7-(2-methylphenyl)-4-(1H-pyrrole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 622461
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)c2[nH]ccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]ccc1)c1ccccc1C
• InChI: InChI=1S/C21H20N2O3/c1-14-5-2-3-6-17(14)15-11-16-13-23(21(25)18-7-4-8-22-18)9-10-26-20(16)19(24)12-15/h2-8,11-12,22,24H,9-10,13H2,1H3
• InChIKey: FIMMUCUKAMGVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1H-pyrrole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1H-pyrrole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• LogD (pH = 7.4): 3.521031
• Log P: 3.5234818
• 摩尔折射率: 100.8312 cm^3
• 极化性: 39.25297 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.644195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5234509

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.81
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2