{5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 719542
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-14-5-2-3-6-16(14)19-9-4-10-20(12-11-19)18(22)17-8-7-15(13-21)23-17/h2-3,5-8,21H,4,9-13H2,1H3
• InChIKey: OSOUYPZMUHRNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]furan-2-yl}methanol
• 别名: (5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6690869
• LogD (pH = 7.4): 1.7939087
• Log P: 1.7957572
• 摩尔折射率: 90.4693 cm^3
• 极化性: 33.475895 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3