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

• ChemBase编号: 865771
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cocc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cocc1)c1cccc(c1OC)OC
• InChI: InChI=1S/C23H25NO5/c1-25-20-6-4-5-19(23(20)27-3)17-11-18-14-24(13-16-7-9-28-15-16)8-10-29-22(18)21(12-17)26-2/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3
• InChIKey: KTZUQDYISUKHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-(furan-3-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-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): 2.2000272
• LogD (pH = 7.4): 3.5023386
• Log P: 3.6243765
• 摩尔折射率: 110.7467 cm^3
• 极化性: 44.12074 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: 3.61
• LOG S: -2.85
• 极化表面积: 53.3 Å^2
• 可自由旋转的化学键: 3