1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 452905
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(oc(cc1)C)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O/c1-15-3-4-17(21-15)14-20-10-2-9-19(11-12-20)13-16-5-7-18-8-6-16/h3-8H,2,9-14H2,1H3
• InChIKey: AMDNLMQJAWOJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.489427
• LogD (pH = 7.4): 0.27331892
• Log P: 1.5883305
• 摩尔折射率: 85.5125 cm^3
• 极化性: 32.86898 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.07
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4