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

• ChemBase编号: 688073
• 分子式: C25H25NO3
• 平均质量: 387.4709
• 单一同位素质量: 387.18344367
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C25H25NO3/c1-18-8-10-20(11-9-18)21-15-22-17-26(12-13-29-25(22)23(16-21)28-2)24(27)14-19-6-4-3-5-7-19/h3-11,15-16H,12-14,17H2,1-2H3
• InChIKey: SHCCCKXBQUQXFR-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]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(phenylacetyl)-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): 4.649656
• LogD (pH = 7.4): 4.649656
• Log P: 4.649656
• 摩尔折射率: 114.7286 cm^3
• 极化性: 45.551666 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.48
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3