7-(3,6-dimethylpyrazin-2-yl)-4-[(2-ethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 768401
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1nc(C)cnc1C
• InChI: InChI=1S/C25H29N3O3/c1-5-30-22-9-7-6-8-19(22)15-28-10-11-31-25-21(16-28)12-20(13-23(25)29-4)24-18(3)26-14-17(2)27-24/h6-9,12-14H,5,10-11,15-16H2,1-4H3
• InChIKey: DHYBJQYSKFHVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-ethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-ethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-4-(2-ethoxybenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• Log P: 4.31
• LOG S: -4.42
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 121.0159 cm^3
• 极化性: 48.340027 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8127561
• LogD (pH = 7.4): 3.0961604
• Log P: 3.2118561