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

• ChemBase编号: 433160
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1ccc(nn1)OC
• InChI: InChI=1S/C19H25N3O3/c1-13(2)11-22-7-8-25-19-15(12-22)9-14(10-17(19)23-3)16-5-6-18(24-4)21-20-16/h5-6,9-10,13H,7-8,11-12H2,1-4H3
• InChIKey: MFXDLNNEFOKCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isobutyl-9-methoxy-7-(6-methoxy-3-pyridazinyl)-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): 0.364948
• LogD (pH = 7.4): 2.1378932
• Log P: 2.9444978
• 摩尔折射率: 98.5496 cm^3
• 极化性: 38.897766 Å^3
• 极化表面积: 56.71 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: 3.49
• LOG S: -2.81
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 2