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

• ChemBase编号: 315807
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)Oc1ncccn1)(O)C)C
• InChI: InChI=1S/C25H30N4O3/c1-25(30,18-28(2)3)21-7-10-23-20(15-21)17-29(13-14-31-23)16-19-5-8-22(9-6-19)32-24-26-11-4-12-27-24/h4-12,15,30H,13-14,16-18H2,1-3H3
• InChIKey: QGGMYUZDXYEWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
• 别名: 1-(dimethylamino)-2-{4-[4-(2-pyrimidinyloxy)benzyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4248524
• LogD (pH = 7.4): 1.6091448
• Log P: 3.157121
• 摩尔折射率: 125.702 cm^3
• 极化性: 48.64941 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.7
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6