1-phenoxy-2-[4-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase编号: 396364
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)Cc1ccnc2c1cccc2)(COc1ccccc1)O
• InChI: InChI=1S/C28H28N2O3/c1-28(31,20-33-24-7-3-2-4-8-24)23-11-12-27-22(17-23)19-30(15-16-32-27)18-21-13-14-29-26-10-6-5-9-25(21)26/h2-14,17,31H,15-16,18-20H2,1H3
• InChIKey: GABVVDATFRQWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenoxy-2-[4-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol
• IUPAC传统名: 1-phenoxy-2-[4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• 别名: 1-phenoxy-2-[4-(4-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.521015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5043328
• LogD (pH = 7.4): 4.210217
• Log P: 4.6846175
• 摩尔折射率: 129.3053 cm^3
• 极化性: 51.835995 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.42
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6