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

• ChemBase编号: 515915
• 分子式: C31H29N5O3
• 平均质量: 519.59366
• 单一同位素质量: 519.22703981
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1c1ccccc1)c1ccccc1)c1ccc(nn1)OC
• InChI: InChI=1S/C31H29N5O3/c1-37-28-18-23(27-13-14-29(38-2)33-32-27)17-24-19-35(15-16-39-31(24)28)20-25-21-36(26-11-7-4-8-12-26)34-30(25)22-9-5-3-6-10-22/h3-14,17-18,21H,15-16,19-20H2,1-2H3
• InChIKey: IIZMJSUIFXYMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-diphenylpyrazol-4-yl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.579975
• LogD (pH = 7.4): 5.2054224
• Log P: 5.543562
• 摩尔折射率: 152.5439 cm^3
• 极化性: 61.067715 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.31
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 5