7-(1H-inden-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 431154
• 分子式: C25H24N2O
• 平均质量: 368.47086
• 单一同位素质量: 368.1888634
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(Cc3nc(ccc3)C)CCOc2cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C25H24N2O/c1-18-5-4-8-24(26-18)17-27-11-12-28-25-10-9-21(15-23(25)16-27)22-13-19-6-2-3-7-20(19)14-22/h2-10,13,15H,11-12,14,16-17H2,1H3
• InChIKey: KVBMRDOMVHVEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-inden-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1H-inden-2-yl)-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1H-inden-2-yl)-4-[(6-methyl-2-pyridinyl)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): 3.5764625
• LogD (pH = 7.4): 4.5056505
• Log P: 4.5494514
• 摩尔折射率: 113.9947 cm^3
• 极化性: 43.981243 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3