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

• ChemBase编号: 401324
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(Cc2c(ccc(c2)OC)F)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C)F
• InChI: InChI=1S/C22H29FN2O3/c1-22(26,15-24(2)3)18-5-8-21-17(11-18)14-25(9-10-28-21)13-16-12-19(27-4)6-7-20(16)23/h5-8,11-12,26H,9-10,13-15H2,1-4H3
• InChIKey: HHTMRTJEFZHZNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0638182
• LogD (pH = 7.4): 1.4479644
• Log P: 2.8865886
• 摩尔折射率: 109.5305 cm^3
• 极化性: 42.270794 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4