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

• ChemBase编号: 568462
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(c1n(ccc1)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cccn1C)c1ccccc1C
• InChI: InChI=1S/C22H22N2O3/c1-15-6-3-4-7-18(15)16-12-17-14-24(10-11-27-21(17)20(25)13-16)22(26)19-8-5-9-23(19)2/h3-9,12-13,25H,10-11,14H2,1-2H3
• InChIKey: ARESTCYSWCFMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7471268
• LogD (pH = 7.4): 3.744707
• Log P: 3.7471578
• 摩尔折射率: 105.7279 cm^3
• 极化性: 41.01468 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2