7-chloro-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 508026
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c12CN(Cc3cnc(nc3)c3ncccc3)CCOc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H17ClN4O/c20-16-4-5-18-15(9-16)13-24(7-8-25-18)12-14-10-22-19(23-11-14)17-3-1-2-6-21-17/h1-6,9-11H,7-8,12-13H2
• InChIKey: ZOHZWJMDZQZJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6710012
• LogD (pH = 7.4): 3.3803473
• Log P: 3.4038084
• 摩尔折射率: 108.0588 cm^3
• 极化性: 38.20966 Å^3
• 极化表面积: 51.14 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: 2.85
• LOG S: -3.2
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3