7-(2-methylphenyl)-4-[(1-methylpyrrolidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 451767
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-6-3-4-8-20(16)17-12-18-14-24(15-19-7-5-9-23(19)2)10-11-26-22(18)21(25)13-17/h3-4,6,8,12-13,19,25H,5,7,9-11,14-15H2,1-2H3
• InChIKey: KLUUKGAXRNIZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-[(1-methylpyrrolidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-[(1-methylpyrrolidin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-[(1-methylpyrrolidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.807111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5757625
• LogD (pH = 7.4): 2.1381915
• Log P: 3.4253514
• 摩尔折射率: 106.4835 cm^3
• 极化性: 42.543877 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3