1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 835223
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(ncc(CN2CCN(C3Cc4c(C3)cccc4)CCC2)cn1)c1occc1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C23H26N4O/c1-2-6-20-14-21(13-19(20)5-1)27-9-4-8-26(10-11-27)17-18-15-24-23(25-16-18)22-7-3-12-28-22/h1-3,5-7,12,15-16,21H,4,8-11,13-14,17H2
• InChIKey: PJFWPHFOGLCENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16491713
• LogD (pH = 7.4): 1.3046721
• Log P: 3.3787746
• 摩尔折射率: 122.3299 cm^3
• 极化性: 43.321613 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.34
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4