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

• ChemBase编号: 727468
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1ccc(nn1)OC
• InChI: InChI=1S/C23H29N3O5/c1-23(2)13-15(7-9-31-23)22(27)26-8-10-30-21-17(14-26)11-16(12-19(21)28-3)18-5-6-20(29-4)25-24-18/h5-6,11-12,15H,7-10,13-14H2,1-4H3
• InChIKey: WFMQCYUMZBURCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 2.0452356
• LogD (pH = 7.4): 2.0452464
• Log P: 2.0452466
• 摩尔折射率: 116.8843 cm^3
• 极化性: 45.91305 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.7
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2