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

• ChemBase编号: 329587
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(CCCCC1)c1ccccc1)c1ccc(nn1)OC
• InChI: InChI=1S/C28H31N3O4/c1-33-24-18-20(23-11-12-25(34-2)30-29-23)17-21-19-31(15-16-35-26(21)24)27(32)28(13-7-4-8-14-28)22-9-5-3-6-10-22/h3,5-6,9-12,17-18H,4,7-8,13-16,19H2,1-2H3
• InChIKey: WMVPFNCOFGTPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(1-phenylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(1-phenylcyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-[(1-phenylcyclohexyl)carbonyl]-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): 4.730399
• LogD (pH = 7.4): 4.7304096
• Log P: 4.7304096
• 摩尔折射率: 134.8748 cm^3
• 极化性: 52.96741 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.32
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 3