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

• ChemBase编号: 826526
• 分子式: C22H20N2O3S
• 平均质量: 392.4708
• 单一同位素质量: 392.11946351
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-14-6-7-17(27-14)13-24-8-9-26-21-16(12-24)10-15(11-19(21)25)22-23-18-4-2-3-5-20(18)28-22/h2-7,10-11,25H,8-9,12-13H2,1H3
• InChIKey: JDMNQQXDSOCVTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4509637
• LogD (pH = 7.4): 4.381198
• Log P: 4.4311585
• 摩尔折射率: 119.4013 cm^3
• 极化性: 43.56156 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.06
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3