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

• ChemBase编号: 763943
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC1COCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24N2O3S/c25-19-12-16(22-23-18-3-1-2-4-20(18)28-22)11-17-13-24(8-10-27-21(17)19)7-5-15-6-9-26-14-15/h1-4,11-12,15,25H,5-10,13-14H2
• InChIKey: YPJMFIBFZDJRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.324948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7574077
• LogD (pH = 7.4): 3.4339464
• Log P: 3.6928604
• 摩尔折射率: 120.5416 cm^3
• 极化性: 44.513348 Å^3
• 极化表面积: 54.82 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: 3.67
• LOG S: -4.22
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4