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

• ChemBase编号: 384970
• 分子式: C25H23N5O4
• 平均质量: 457.48122
• 单一同位素质量: 457.17500424
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)n1cccn1)c1ccc(nn1)OC
• InChI: InChI=1S/C25H23N5O4/c1-32-22-15-18(21-8-9-23(33-2)28-27-21)14-19-16-29(12-13-34-24(19)22)25(31)17-4-6-20(7-5-17)30-11-3-10-26-30/h3-11,14-15H,12-13,16H2,1-2H3
• InChIKey: CQPVDOAIKSZAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[4-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-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): 2.8670146
• LogD (pH = 7.4): 2.8670812
• Log P: 2.8670819
• 摩尔折射率: 128.1088 cm^3
• 极化性: 49.50399 Å^3
• 极化表面积: 91.6 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: 8
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.32
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 3