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

• ChemBase编号: 315721
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)C1Cc2c(O1)cccc2)C1CCCCC1
• InChI: InChI=1S/C26H31NO4/c1-29-25(18-7-3-2-4-8-18)20-11-12-22-21(15-20)17-27(13-14-30-22)26(28)24-16-19-9-5-6-10-23(19)31-24/h5-6,9-12,15,18,24-25H,2-4,7-8,13-14,16-17H2,1H3
• InChIKey: SFPKHIDOMYIWMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.630916
• LogD (pH = 7.4): 4.630916
• Log P: 4.630916
• 摩尔折射率: 119.3654 cm^3
• 极化性: 46.75752 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 4.85
• LOG S: -4.71
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3