4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 593315
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl)c1ccc(nn1)OC
• InChI: InChI=1S/C26H26ClN3O4/c1-32-22-15-17(21-8-9-23(33-2)29-28-21)14-18-16-30(12-13-34-24(18)22)25(31)26(10-3-11-26)19-4-6-20(27)7-5-19/h4-9,14-15H,3,10-13,16H2,1-2H3
• InChIKey: SBJNIFRCAWZSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(4-chlorophenyl)cyclobutyl]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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.445307
• LogD (pH = 7.4): 4.445317
• Log P: 4.445317
• 摩尔折射率: 130.4776 cm^3
• 极化性: 51.145004 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: 4.0
• LOG S: -5.21
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 3