7-(3,4-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 330599
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cocc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-25-20-5-4-17(11-21(20)26-2)18-10-19-14-24(13-16-6-8-28-15-16)7-9-29-23(19)22(12-18)27-3/h4-6,8,10-12,15H,7,9,13-14H2,1-3H3
• InChIKey: XBPMYQWLJBYEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-4-(3-furylmethyl)-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): 2.136332
• LogD (pH = 7.4): 3.4850602
• Log P: 3.6243765
• 摩尔折射率: 110.7467 cm^3
• 极化性: 44.115356 Å^3
• 极化表面积: 53.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.63
• 极化表面积: 53.3 Å^2
• 可自由旋转的化学键: 3