4-[(4-ethylphenyl)methyl]-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 488096
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)CC)c1cccnc1
• InChI: InChI=1S/C24H26N2O2/c1-3-18-6-8-19(9-7-18)16-26-11-12-28-24-22(17-26)13-21(14-23(24)27-2)20-5-4-10-25-15-20/h4-10,13-15H,3,11-12,16-17H2,1-2H3
• InChIKey: NPRCPHWSISQLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-ethylphenyl)methyl]-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-ethylbenzyl)-9-methoxy-7-(3-pyridinyl)-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): 2.4939017
• LogD (pH = 7.4): 4.1757336
• Log P: 4.539791
• 摩尔折射率: 112.7922 cm^3
• 极化性: 45.001877 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3