7-(1,3-benzothiazol-2-yl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 683278
• 分子式: C26H21N3O2S
• 平均质量: 439.52884
• 单一同位素质量: 439.13544793
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c2ncccc2ccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccc2c1nccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H21N3O2S/c30-22-14-19(26-28-21-8-1-2-9-23(21)32-26)13-20-16-29(11-12-31-25(20)22)15-18-6-3-5-17-7-4-10-27-24(17)18/h1-10,13-14,30H,11-12,15-16H2
• InChIKey: CXFUZJQMNXHGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(8-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.31537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7888722
• LogD (pH = 7.4): 5.168391
• Log P: 5.3290052
• 摩尔折射率: 135.782 cm^3
• 极化性: 51.623226 Å^3
• 极化表面积: 58.48 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: 4.95
• LOG S: -5.5
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3