1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 335562
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O3/c23-14-20-6-5-19(25-20)13-21-7-8-22(12-18(24)11-21)17-9-15-3-1-2-4-16(15)10-17/h1-6,17-18,23-24H,7-14H2
• InChIKey: FEGHNOPIPJWNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.660596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7499484
• LogD (pH = 7.4): -0.09999149
• Log P: 1.4571152
• 摩尔折射率: 98.045 cm^3
• 极化性: 37.87163 Å^3
• 极化表面积: 60.08 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: 2
• Log P: 1.12
• LOG S: -1.65
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 4