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

• ChemBase编号: 515935
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)CCc2occc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)CCc1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-22-10-4-11-23(13-12-22)19-16(5-2-9-20-19)15-21-18(24)8-7-17-6-3-14-25-17/h2-3,5-6,9,14H,4,7-8,10-13,15H2,1H3,(H,21,24)
• InChIKey: WKDWSROLQKUYTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4248391
• LogD (pH = 7.4): 0.42734218
• Log P: 1.4930168
• 摩尔折射率: 99.3437 cm^3
• 极化性: 37.445503 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6