9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 463076
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(C)c(cc1C)OC)c1cccnc1
• InChI: InChI=1S/C25H28N2O3/c1-17-11-23(28-3)18(2)10-21(17)15-27-8-9-30-25-22(16-27)12-20(13-24(25)29-4)19-6-5-7-26-14-19/h5-7,10-14H,8-9,15-16H2,1-4H3
• InChIKey: BDPFAFBPZBUXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methoxy-2,5-dimethylbenzyl)-7-(3-pyridinyl)-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): 2.3478422
• LogD (pH = 7.4): 4.0525517
• Log P: 4.4509726
• 摩尔折射率: 119.6956 cm^3
• 极化性: 47.407227 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.23
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3