4-(6-methylpyridazin-3-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 693132
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2nnc(cc2)C)C1
• Canonical SMILES: Cc1ccc(nn1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O2S/c1-12-3-6-18(21-20-12)22-7-8-24-19-15(11-22)9-14(10-16(19)23)17-5-4-13(2)25-17/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: WWGAZJMXVVEILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridazin-3-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-methylpyridazin-3-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-methylpyridazin-3-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.52125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7421088
• LogD (pH = 7.4): 3.7679877
• Log P: 3.7716208
• 摩尔折射率: 101.2681 cm^3
• 极化性: 38.47158 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2