2-amino-6-(furan-2-yl)-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carbonitrile

• ChemBase编号: 847364
• 分子式: C19H15N3O4
• 平均质量: 349.3401
• 单一同位素质量: 349.10625598
• SMILES: c1(c(c(nc(c1)c1occc1)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1cc(nc(c1C#N)N)c1ccco1
• InChI: InChI=1S/C19H15N3O4/c1-23-16-9-18-17(25-5-6-26-18)8-12(16)11-7-14(15-3-2-4-24-15)22-19(21)13(11)10-20/h2-4,7-9H,5-6H2,1H3,(H2,21,22)
• InChIKey: RSDJXJXZLGFERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(furan-2-yl)-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(furan-2-yl)-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-furyl)-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.891077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.473203
• LogD (pH = 7.4): 2.47321
• Log P: 2.47321
• 摩尔折射率: 94.3485 cm^3
• 极化性: 38.00267 Å^3
• 极化表面积: 103.53 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3