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

• ChemBase编号: 415156
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)C2CCCC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCC1
• InChI: InChI=1S/C20H21ClN2O3/c21-16-5-6-17(22-11-16)14-9-15-12-23(20(25)13-3-1-2-4-13)7-8-26-19(15)18(24)10-14/h5-6,9-11,13,24H,1-4,7-8,12H2
• InChIKey: CQNIGIJWBSQYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-cyclopentanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(cyclopentylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5966508
• LogD (pH = 7.4): 3.5933619
• Log P: 3.5971568
• 摩尔折射率: 99.3603 cm^3
• 极化性: 39.85633 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2