4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 550713
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]c(nc1C)CC)c1ccc(nn1)OC
• InChI: InChI=1S/C22H27N5O3/c1-5-20-23-14(2)18(24-20)13-27-8-9-30-22-16(12-27)10-15(11-19(22)28-3)17-6-7-21(29-4)26-25-17/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,23,24)
• InChIKey: UUDWSNXOSIOYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.463148
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25239378
• LogD (pH = 7.4): 2.0116148
• Log P: 2.1811697
• 摩尔折射率: 115.9094 cm^3
• 极化性: 45.14585 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.86
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 6