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

• ChemBase编号: 540705
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1)F)(O)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-21(25,15-23(2)3)18-7-8-20-17(12-18)14-24(9-10-26-20)13-16-5-4-6-19(22)11-16/h4-8,11-12,25H,9-10,13-15H2,1-3H3
• InChIKey: WLXRCCRMLJNSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(3-fluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3120375
• LogD (pH = 7.4): 1.5508872
• Log P: 3.04426
• 摩尔折射率: 103.0673 cm^3
• 极化性: 39.75085 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4