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

• ChemBase编号: 791825
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1OC)c1nc(C)cnc1C
• InChI: InChI=1S/C24H27N3O3/c1-16-13-25-17(2)23(26-16)19-11-20-15-27(9-10-30-24(20)22(12-19)29-4)14-18-7-5-6-8-21(18)28-3/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: CQPRTGURLUBBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4204886
• LogD (pH = 7.4): 2.7303722
• Log P: 2.8550482
• 摩尔折射率: 116.2673 cm^3
• 极化性: 46.495262 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: 3.78
• LOG S: -3.96
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 3