1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 430951
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(N2CCN(C(=O)CN3CC(Oc4c(C3)cccc4)c3c(OC)cccc3)CC2)nc(cnc1C)C
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N2CCN(CC2)c2nc(C)cnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-20-16-29-21(2)28(30-20)33-14-12-32(13-15-33)27(34)19-31-17-22-8-4-6-10-24(22)36-26(18-31)23-9-5-7-11-25(23)35-3/h4-11,16,26H,12-15,17-19H2,1-3H3
• InChIKey: GWGVTUICMXLCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1148854
• LogD (pH = 7.4): 2.380571
• Log P: 2.490501
• 摩尔折射率: 139.2724 cm^3
• 极化性: 53.431236 Å^3
• 极化表面积: 71.03 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: 3.61
• LOG S: -4.88
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4