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

• ChemBase编号: 482459
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCNC2
• Canonical SMILES: COc1ccc(nn1)c1cc(OC)c2c(c1)CNCCO2
• InChI: InChI=1S/C15H17N3O3/c1-19-13-8-10(12-3-4-14(20-2)18-17-12)7-11-9-16-5-6-21-15(11)13/h3-4,7-8,16H,5-6,9H2,1-2H3
• InChIKey: TZGAIOZQFJQEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5949764
• LogD (pH = 7.4): 0.014444511
• Log P: 1.3171468
• 摩尔折射率: 79.5107 cm^3
• 极化性: 31.526253 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.73
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 3