7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 720712
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1nc(C)cnc1C
• InChI: InChI=1S/C26H29N3O3/c1-5-11-31-23-9-7-6-8-20(23)16-29-10-12-32-26-22(17-29)13-21(14-24(26)30-4)25-19(3)27-15-18(2)28-25/h5-9,13-15H,1,10-12,16-17H2,2-4H3
• InChIKey: OTQGHXMXOPYUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(allyloxy)benzyl]-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-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): 2.1650453
• LogD (pH = 7.4): 3.4650576
• Log P: 3.586298
• 摩尔折射率: 125.43 cm^3
• 极化性: 49.947952 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.35
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6