9-methoxy-7-(3-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 588530
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(o1)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H25NO4/c1-16-7-8-21(28-16)15-24-9-10-27-23-19(14-24)11-18(13-22(23)26-3)17-5-4-6-20(12-17)25-2/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: UXSINGWUAGSLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(5-methyl-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2225065
• LogD (pH = 7.4): 3.6981895
• Log P: 3.9016104
• 摩尔折射率: 109.3107 cm^3
• 极化性: 43.376923 Å^3
• 极化表面积: 44.07 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: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.85
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 3