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

• ChemBase编号: 829760
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1cocc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccoc1)c1ccccc1C
• InChI: InChI=1S/C22H23NO3/c1-16-5-3-4-6-20(16)18-11-19-14-23(13-17-7-9-25-15-17)8-10-26-22(19)21(12-18)24-2/h3-7,9,11-12,15H,8,10,13-14H2,1-2H3
• InChIKey: HWBHQMCBVUBXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-ylmethyl)-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9340322
• LogD (pH = 7.4): 4.304695
• Log P: 4.4531407
• 摩尔折射率: 102.8615 cm^3
• 极化性: 40.87794 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.44
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3