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

• ChemBase编号: 433196
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H24N2O2S/c26-20-13-17(23-24-19-8-4-5-9-21(19)28-23)12-18-15-25(10-11-27-22(18)20)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,12-13,16,26H,3,6-7,10-11,14-15H2
• InChIKey: KXGOHKLMTDUCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.341212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.749504
• LogD (pH = 7.4): 4.504832
• Log P: 4.983505
• 摩尔折射率: 124.1097 cm^3
• 极化性: 45.448517 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 5.84
• LOG S: -5.24
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3