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

• ChemBase编号: 739544
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(c2nnc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ccc(nn1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H22N4O2/c1-16-7-8-23(27-26-16)28-9-10-30-24-20(15-28)12-18(13-22(24)29-2)19-11-17-5-3-4-6-21(17)25-14-19/h3-8,11-14H,9-10,15H2,1-2H3
• InChIKey: DBFMMYOLXILZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(6-methylpyridazin-3-yl)-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(6-methylpyridazin-3-yl)-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(6-methylpyridazin-3-yl)-7-quinolin-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: 0
• LogD (pH = 5.5): 3.608395
• LogD (pH = 7.4): 3.6515937
• Log P: 3.6521606
• 摩尔折射率: 117.7255 cm^3
• 极化性: 46.640564 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.49
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3