7-(1H-inden-2-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 648942
• 分子式: C25H25NO3
• 平均质量: 387.4709
• 单一同位素质量: 387.18344367
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(Cc3oc(cc3)COC)CCOc2cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C25H25NO3/c1-27-17-24-8-7-23(29-24)16-26-10-11-28-25-9-6-20(14-22(25)15-26)21-12-18-4-2-3-5-19(18)13-21/h2-9,12,14H,10-11,13,15-17H2,1H3
• InChIKey: CNNSXPHFMYEGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-inden-2-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1H-inden-2-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1H-inden-2-yl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.565372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9557414
• LogD (pH = 7.4): 4.280308
• Log P: 4.4103065
• 摩尔折射率: 115.9178 cm^3
• 极化性: 44.29462 Å^3
• 极化表面积: 34.84 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.07
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4