1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 390739
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H16ClN3O3/c20-14-5-6-17-13(9-14)10-23(7-8-25-17)18(24)11-26-19-15-3-1-2-4-16(15)21-12-22-19/h1-6,9,12H,7-8,10-11H2
• InChIKey: MVSWJNGFGZSRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(quinazolin-4-yloxy)ethanone
• 别名: 7-chloro-4-[(quinazolin-4-yloxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.460552
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.979194
• LogD (pH = 7.4): 2.9795585
• Log P: 2.9795632
• 摩尔折射率: 97.189 cm^3
• 极化性: 38.549397 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.56
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3