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

• ChemBase编号: 725198
• 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)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccccc1C
• InChI: InChI=1S/C22H23NO3/c1-16-6-3-4-8-20(16)17-12-18-14-23(15-19-7-5-10-25-19)9-11-26-22(18)21(13-17)24-2/h3-8,10,12-13H,9,11,14-15H2,1-2H3
• InChIKey: DDYGHFUDKSRWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-ylmethyl)-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-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): 2.8083656
• LogD (pH = 7.4): 4.210396
• Log P: 4.373142
• 摩尔折射率: 102.739 cm^3
• 极化性: 40.878735 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: -3.59
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3