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

• ChemBase编号: 667117
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CC2C=CCC2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CC1C=CCC1
• InChI: InChI=1S/C22H22ClNO3/c23-19-7-3-6-16(12-19)17-11-18-14-24(8-9-27-22(18)20(25)13-17)21(26)10-15-4-1-2-5-15/h1,3-4,6-7,11-13,15,25H,2,5,8-10,14H2
• InChIKey: AWFCGXKVNMJXRJ-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-(cyclopent-2-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(cyclopent-2-en-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(cyclopent-2-en-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.255627
• LogD (pH = 7.4): 4.2531877
• Log P: 4.2556586
• 摩尔折射率: 107.5809 cm^3
• 极化性: 42.334576 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3