2-hydroxy-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 700132
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(COc1c(C)cccc1)O
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C21H25NO4/c1-15-5-3-4-6-20(15)26-14-19(23)21(24)22-11-9-16-7-8-18(25-2)13-17(16)10-12-22/h3-8,13,19,23H,9-12,14H2,1-2H3
• InChIKey: DYVBIILRDSGGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 2-hydroxy-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(2-methylphenoxy)propan-1-one
• 别名: 1-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-3-(2-methylphenoxy)-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.379868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8645945
• LogD (pH = 7.4): 2.8645902
• Log P: 2.8645947
• 摩尔折射率: 100.4406 cm^3
• 极化性: 38.868187 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.15
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5