9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(naphthalene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 498755
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc2c1cccc2)c1ccc(nn1)OC
• InChI: InChI=1S/C26H23N3O4/c1-31-23-15-18(22-10-11-24(32-2)28-27-22)14-19-16-29(12-13-33-25(19)23)26(30)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,14-15H,12-13,16H2,1-2H3
• InChIKey: IVWIWDXAALSNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(naphthalene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-(1-naphthoyl)-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): 3.7707303
• LogD (pH = 7.4): 3.77074
• Log P: 3.7707403
• 摩尔折射率: 126.1973 cm^3
• 极化性: 49.951485 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.26
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 2