7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 708839
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1nc(C)cnc1C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)11-23-6-7-25-20-17(12-23)8-16(9-18(20)24-5)19-15(4)21-10-14(3)22-19/h8-10,13H,6-7,11-12H2,1-5H3
• InChIKey: JELOXUPMYWSTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-4-isobutyl-9-methoxy-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): -0.03554374
• LogD (pH = 7.4): 1.7369034
• Log P: 2.5325494
• 摩尔折射率: 98.9357 cm^3
• 极化性: 39.914356 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.4
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2