7-(3-chlorophenyl)-4-(1-hydroxycyclopentanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 722415
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 387.12373587
• SMILES: N1(C(=O)C2(O)CCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C21H22ClNO4/c22-17-5-3-4-14(11-17)15-10-16-13-23(8-9-27-19(16)18(24)12-15)20(25)21(26)6-1-2-7-21/h3-5,10-12,24,26H,1-2,6-9,13H2
• InChIKey: OFIISPYJKKKHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-hydroxycyclopentanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-hydroxycyclopentanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-hydroxycyclopentyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5256152
• LogD (pH = 7.4): 3.5231736
• Log P: 3.5256464
• 摩尔折射率: 103.4432 cm^3
• 极化性: 41.35571 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.35
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2