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

• ChemBase编号: 498702
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(nn1)OC
• InChI: InChI=1S/C23H23N3O4/c1-28-20-14-17(19-8-9-21(29-2)25-24-19)13-18-15-26(10-11-30-23(18)20)22(27)12-16-6-4-3-5-7-16/h3-9,13-14H,10-12,15H2,1-2H3
• InChIKey: FBLLIJYTHKPWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7614188
• LogD (pH = 7.4): 2.7614286
• Log P: 2.7614288
• 摩尔折射率: 113.7985 cm^3
• 极化性: 44.485245 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.09
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 3