7-(1,3-benzothiazol-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 536104
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H21N3O2S/c27-20-14-16(23-25-19-6-1-2-7-21(19)29-23)13-17-15-26(11-12-28-22(17)20)10-8-18-5-3-4-9-24-18/h1-7,9,13-14,27H,8,10-12,15H2
• InChIKey: SPSZCSVOOOZUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[2-(pyridin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2-pyridin-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.316684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5888696
• LogD (pH = 7.4): 4.063368
• Log P: 4.2721624
• 摩尔折射率: 123.881 cm^3
• 极化性: 45.81794 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4