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

• ChemBase编号: 680517
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CC1CN(Cc2ccc(cc2)Oc2ncccn2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-15-12-25(14-17-11-18(22)5-8-20(17)26-15)13-16-3-6-19(7-4-16)27-21-23-9-2-10-24-21/h2-11,15H,12-14H2,1H3
• InChIKey: QDZOCTMRQKLPNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2516737
• LogD (pH = 7.4): 4.4853883
• Log P: 4.586102
• 摩尔折射率: 105.7822 cm^3
• 极化性: 40.997845 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.52
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4