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

• ChemBase编号: 511595
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-17-6-3-4-8-21(17)18-14-19-16-25(11-9-20-7-5-10-24(20)2)12-13-27-23(19)22(26)15-18/h3-4,6,8,14-15,20,26H,5,7,9-13,16H2,1-2H3
• InChIKey: KWBORWJHLBUXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5237026
• LogD (pH = 7.4): 1.5560343
• Log P: 3.2762384
• 摩尔折射率: 111.3489 cm^3
• 极化性: 44.39051 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4