(2-chloro-6-fluorophenyl)({4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase编号: 772118
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: c1(C(c2cc3CN(Cc4cn(nc4)C)CCOc3cc2)O)c(Cl)cccc1F
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C21H21ClFN3O2/c1-25-11-14(10-24-25)12-26-7-8-28-19-6-5-15(9-16(19)13-26)21(27)20-17(22)3-2-4-18(20)23/h2-6,9-11,21,27H,7-8,12-13H2,1H3
• InChIKey: FZTTUPGYRFZQLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.172626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2696598
• LogD (pH = 7.4): 3.4211206
• Log P: 3.5014167
• 摩尔折射率: 118.7308 cm^3
• 极化性: 40.92403 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4