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

• ChemBase编号: 402371
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C
• InChI: InChI=1S/C23H32N2O4/c1-23(27,17-24(2)3)20-6-9-22-19(14-20)16-25(10-12-29-22)15-18-4-7-21(8-5-18)28-13-11-26/h4-9,14,26-27H,10-13,15-17H2,1-3H3
• InChIKey: JODSSMJMCJOOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6097114
• LogD (pH = 7.4): 0.48026288
• Log P: 2.0537846
• 摩尔折射率: 115.6064 cm^3
• 极化性: 45.081093 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.05
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7