1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 789696
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cc2cn(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C22H21ClN2O3/c1-24-6-5-15(13-24)9-21(27)25-7-8-28-22-18(14-25)10-17(12-20(22)26)16-3-2-4-19(23)11-16/h2-6,10-13,26H,7-9,14H2,1H3
• InChIKey: LAHUQGFBTWROQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8979142
• LogD (pH = 7.4): 3.8954742
• Log P: 3.8979454
• 摩尔折射率: 109.6654 cm^3
• 极化性: 43.155098 Å^3

Provided by Chembridge

• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.83