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

• ChemBase编号: 621710
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)nonc1C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1nonc1C)c1ccccc1C
• InChI: InChI=1S/C20H19N3O4/c1-12-5-3-4-6-16(12)14-9-15-11-23(7-8-26-19(15)17(24)10-14)20(25)18-13(2)21-27-22-18/h3-6,9-10,24H,7-8,11H2,1-2H3
• InChIKey: XIAKZYGSSABUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-(2-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6296315
• LogD (pH = 7.4): 2.6272116
• Log P: 2.6296623
• 摩尔折射率: 100.785 cm^3
• 极化性: 38.428173 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2