2-{4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase编号: 358043
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C28H29N3O3/c1-20-26(30-25-11-7-6-10-24(25)29-20)18-31-14-15-33-27-13-12-22(16-21(27)17-31)28(2,32)19-34-23-8-4-3-5-9-23/h3-13,16,32H,14-15,17-19H2,1-2H3
• InChIKey: GGYDWUZQZIPLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(3-methylquinoxalin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-{4-[(3-methyl-2-quinoxalinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 13.521014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.192783
• LogD (pH = 7.4): 4.031605
• Log P: 4.0656376
• 摩尔折射率: 130.8457 cm^3
• 极化性: 52.688156 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.56
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6