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

• ChemBase编号: 452052
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1(ncc(c1)CN1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1)c1ccc(cc1)F
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccc(cc1)F)(O)C)C
• InChI: InChI=1S/C24H29FN4O2/c1-24(30,17-27(2)3)20-4-9-23-19(12-20)16-28(10-11-31-23)14-18-13-26-29(15-18)22-7-5-21(25)6-8-22/h4-9,12-13,15,30H,10-11,14,16-17H2,1-3H3
• InChIKey: ROSOMCHNPLKKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-(4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
• 别名: 1-(dimethylamino)-2-(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -1.1554013
• LogD (pH = 7.4): 1.6496797
• Log P: 3.1300783
• 摩尔折射率: 121.429 cm^3
• 极化性: 46.82712 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5