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

• ChemBase编号: 317939
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1cocc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)Cc1ccoc1
• InChI: InChI=1S/C25H27NO4/c1-18-4-2-3-5-23(18)20-12-21-15-26(14-19-6-9-27-16-19)8-11-29-25(21)24(13-20)30-22-7-10-28-17-22/h2-6,9,12-13,16,22H,7-8,10-11,14-15,17H2,1H3
• InChIKey: LOYNHUZLMRMBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furylmethyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 2.8408692
• LogD (pH = 7.4): 4.2076054
• Log P: 4.354367
• 摩尔折射率: 116.4716 cm^3
• 极化性: 46.344856 Å^3
• 极化表面积: 44.07 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: 4.45
• LOG S: -3.5
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5