(furan-3-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 469202
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2cocc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCc1ccoc1
• InChI: InChI=1S/C17H24N4O/c1-20-7-3-8-21(10-9-20)17-16(4-2-6-19-17)13-18-12-15-5-11-22-14-15/h2,4-6,11,14,18H,3,7-10,12-13H2,1H3
• InChIKey: YIMWVEREAIKGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: (furan-3-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• 别名: (3-furylmethyl){[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.217533
• LogD (pH = 7.4): 0.23118566
• Log P: 1.7882216
• 摩尔折射率: 89.9327 cm^3
• 极化性: 34.07832 Å^3
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.49
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 5