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

• ChemBase编号: 478364
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C25H25NO4/c1-28-22-11-7-6-10-21(22)19-15-20-17-26(12-13-30-25(20)23(16-19)29-2)24(27)14-18-8-4-3-5-9-18/h3-11,15-16H,12-14,17H2,1-2H3
• InChIKey: QFEOOCCNTDFJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-7-(2-methoxyphenyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9785633
• LogD (pH = 7.4): 3.9785633
• Log P: 3.9785633
• 摩尔折射率: 116.1506 cm^3
• 极化性: 46.282585 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.85
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3