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

• ChemBase编号: 634265
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CCC1CN(Cc2ccc(cc2)Oc2ncccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H25N3O3/c1-3-19-16-26(15-18-13-21(27-2)9-10-22(18)28-19)14-17-5-7-20(8-6-17)29-23-24-11-4-12-25-23/h4-13,19H,3,14-16H2,1-2H3
• InChIKey: ILXPVARUIGJGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-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): 2.3618774
• LogD (pH = 7.4): 3.996542
• Log P: 4.3469086
• 摩尔折射率: 111.9646 cm^3
• 极化性: 43.500725 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.78
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4