7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 703933
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc2c1CCCC2)C1CCCCC1
• InChI: InChI=1S/C25H33N3O3/c1-30-24(17-7-3-2-4-8-17)18-11-12-22-19(15-18)16-28(13-14-31-22)25(29)23-20-9-5-6-10-21(20)26-27-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3,(H,26,27)
• InChIKey: NHHNQBPMLSFFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.305727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.266596
• LogD (pH = 7.4): 4.2666435
• Log P: 4.2666974
• 摩尔折射率: 121.6422 cm^3
• 极化性: 46.211388 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.89
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3