7-(2-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 599861
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: n1c(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)onc1c1ccccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1onc(n1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C24H21N3O3/c1-16-7-5-6-10-20(16)18-13-19-15-27(11-12-29-22(19)21(28)14-18)24-25-23(26-30-24)17-8-3-2-4-9-17/h2-10,13-14,28H,11-12,15H2,1H3
• InChIKey: UIBKOWWDZDGQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.272708
• LogD (pH = 7.4): 6.2702827
• Log P: 6.2727404
• 摩尔折射率: 127.2522 cm^3
• 极化性: 45.236435 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.67
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3