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

• ChemBase编号: 714083
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)C
• InChI: InChI=1S/C22H25NO3/c1-4-5-6-21(24)23-11-12-26-22-19(15-23)13-18(14-20(22)25-3)17-9-7-16(2)8-10-17/h4,7-10,13-14H,1,5-6,11-12,15H2,2-3H3
• InChIKey: LLNDYNVGGAEXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(4-pentenoyl)-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): 4.1010013
• LogD (pH = 7.4): 4.1010013
• Log P: 4.1010013
• 摩尔折射率: 103.8797 cm^3
• 极化性: 41.226727 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4