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

• ChemBase编号: 331170
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H23N3O3/c1-16-13-25(15-18-6-9-20(26-2)12-21(18)27-16)14-17-4-7-19(8-5-17)28-22-23-10-3-11-24-22/h3-12,16H,13-15H2,1-2H3
• InChIKey: XFLVKQOJZWVCDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.004122
• LogD (pH = 7.4): 3.5603626
• Log P: 3.8243861
• 摩尔折射率: 107.4406 cm^3
• 极化性: 41.659077 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.51
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4