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

• ChemBase编号: 543893
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: N1(C(=O)C2CCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCC1
• InChI: InChI=1S/C21H22ClNO3/c22-18-7-3-6-15(11-18)16-10-17-13-23(21(25)14-4-1-2-5-14)8-9-26-20(17)19(24)12-16/h3,6-7,10-12,14,24H,1-2,4-5,8-9,13H2
• InChIKey: FNLUWJGBHUFHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclopentanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(cyclopentylcarbonyl)-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): 4.4289474
• LogD (pH = 7.4): 4.426508
• Log P: 4.428979
• 摩尔折射率: 101.8892 cm^3
• 极化性: 40.732456 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2