4-(furan-3-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 706482
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)C(=O)c1cocc1
• InChI: InChI=1S/C26H27NO5/c1-18-4-2-3-5-23(18)21-12-22-14-27(26(28)20-7-10-30-17-20)8-11-31-25(22)24(13-21)32-16-19-6-9-29-15-19/h2-5,7,10,12-13,17,19H,6,8-9,11,14-16H2,1H3
• InChIKey: SXWPELQUNPOERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-carbonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furoyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 3.828511
• LogD (pH = 7.4): 3.828511
• Log P: 3.828511
• 摩尔折射率: 121.7843 cm^3
• 极化性: 47.642242 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.66
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5