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

• ChemBase编号: 704617
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cocc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H23NO6/c1-26-19-5-4-15(11-20(19)27-2)17-10-18-13-24(23(25)16-6-8-29-14-16)7-9-30-22(18)21(12-17)28-3/h4-6,8,10-12,14H,7,9,13H2,1-3H3
• InChIKey: DGCWDKPEKURMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-4-(furan-3-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-4-(furan-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-4-(3-furoyl)-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): 2.9809723
• LogD (pH = 7.4): 2.9809723
• Log P: 2.9809723
• 摩尔折射率: 111.0758 cm^3
• 极化性: 43.590057 Å^3
• 极化表面积: 70.37 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: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.29
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 2