9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 392669
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C(=C/c1ccccc1)/C)c1cccc(n1)OC
• InChI: InChI=1S/C26H28N2O3/c1-19(14-20-8-5-4-6-9-20)17-28-12-13-31-26-22(18-28)15-21(16-24(26)29-2)23-10-7-11-25(27-23)30-3/h4-11,14-16H,12-13,17-18H2,1-3H3/b19-14+
• InChIKey: MOVLJSXOPVCZFT-XMHGGMMESA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 3.2421362
• LogD (pH = 7.4): 4.889557
• Log P: 5.2577147
• 摩尔折射率: 124.1553 cm^3
• 极化性: 49.262974 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.06
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4