[4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol

• ChemBase编号: 316527
• 分子式: C23H19ClFN3O2S
• 平均质量: 455.9322632
• 单一同位素质量: 455.08705376
• SMILES: c12c(nsn1)ccc(c2)CN1Cc2cc(C(c3c(F)cccc3Cl)O)ccc2OCC1
• Canonical SMILES: Fc1cccc(c1C(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)nsn2)O)Cl
• InChI: InChI=1S/C23H19ClFN3O2S/c24-17-2-1-3-18(25)22(17)23(29)15-5-7-21-16(11-15)13-28(8-9-30-21)12-14-4-6-19-20(10-14)27-31-26-19/h1-7,10-11,23,29H,8-9,12-13H2
• InChIKey: JCHXIBFFZKGTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol
• IUPAC传统名: [4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol
• 别名: [4-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.172625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.157881
• LogD (pH = 7.4): 5.1632795
• Log P: 5.2171855
• 摩尔折射率: 120.3098 cm^3
• 极化性: 46.80213 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.93
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4