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

• ChemBase编号: 386801
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1c(OC)cccc1OC
• InChI: InChI=1S/C23H27NO5/c1-5-6-10-21(25)24-11-12-29-23-17(15-24)13-16(14-20(23)28-4)22-18(26-2)8-7-9-19(22)27-3/h5,7-9,13-14H,1,6,10-12,15H2,2-4H3
• InChIKey: PEQBMLKKCHLSDV-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]pent-4-en-1-one
• IUPAC传统名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(4-pentenoyl)-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): 3.2722373
• LogD (pH = 7.4): 3.2722375
• Log P: 3.2722375
• 摩尔折射率: 111.7649 cm^3
• 极化性: 44.473053 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4