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

• ChemBase编号: 743277
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(C)C)c1nc(C)cnc1C
• InChI: InChI=1S/C26H31N3O2/c1-17(2)21-8-6-20(7-9-21)15-29-10-11-31-26-23(16-29)12-22(13-24(26)30-5)25-19(4)27-14-18(3)28-25/h6-9,12-14,17H,10-11,15-16H2,1-5H3
• InChIKey: FFWXSKBHUANPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.457275 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.402105
• LogD (pH = 7.4): 3.9766328
• Log P: 4.2577286
• 摩尔折射率: 123.9949 cm^3

Provided by Chembridge

• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -5.44