{4-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol

• ChemBase编号: 326149
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: c12cc(C(c3ccncc3)O)ccc2OCCN(C1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2)C(c1ccncc1)O
• InChI: InChI=1S/C23H23FN2O3/c1-28-20-4-2-18(21(24)13-20)14-26-10-11-29-22-5-3-17(12-19(22)15-26)23(27)16-6-8-25-9-7-16/h2-9,12-13,23,27H,10-11,14-15H2,1H3
• InChIKey: HOZTVSKMTOINFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol
• IUPAC传统名: {4-[(2-fluoro-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol
• 别名: [4-(2-fluoro-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](4-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.575318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0833666
• LogD (pH = 7.4): 3.0549092
• Log P: 3.0941682
• 摩尔折射率: 109.3289 cm^3
• 极化性: 42.069054 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.45
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4