1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 387447
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC)c1c(OC)cccc1OC
• InChI: InChI=1S/C21H25NO5/c1-5-19(23)22-9-10-27-21-15(13-22)11-14(12-18(21)26-4)20-16(24-2)7-6-8-17(20)25-3/h6-8,11-12H,5,9-10,13H2,1-4H3
• InChIKey: UOVOXUBUIDWXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-propionyl-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): 2.687088
• LogD (pH = 7.4): 2.687088
• Log P: 2.687088
• 摩尔折射率: 102.5188 cm^3
• 极化性: 41.028603 Å^3
• 极化表面积: 57.23 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: 1.97
• LOG S: -3.03
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 1