7-(3-chlorophenyl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 424308
• 分子式: C25H21ClN2O2
• 平均质量: 416.89944
• 单一同位素质量: 416.1291556
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c2ncccc2ccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H21ClN2O2/c26-22-8-2-5-18(13-22)20-12-21-16-28(10-11-30-25(21)23(29)14-20)15-19-6-1-4-17-7-3-9-27-24(17)19/h1-9,12-14,29H,10-11,15-16H2
• InChIKey: KDWCSQHYQGRCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(8-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.404471
• LogD (pH = 7.4): 5.047009
• Log P: 5.415279
• 摩尔折射率: 119.5507 cm^3
• 极化性: 48.852108 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.38
• LOG S: -5.52
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3