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

• ChemBase编号: 837140
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1noc2c1CCCC2)C1CCCCC1
• InChI: InChI=1S/C25H32N2O4/c1-29-24(17-7-3-2-4-8-17)18-11-12-21-19(15-18)16-27(13-14-30-21)25(28)23-20-9-5-6-10-22(20)31-26-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3
• InChIKey: BEUCUDJZKPXZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.683086
• LogD (pH = 7.4): 4.683086
• Log P: 4.683086
• 摩尔折射率: 119.6026 cm^3
• 极化性: 45.400986 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.4
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3