5-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]pyridine-3-carboxamide

• ChemBase编号: 374115
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(OC(C2)CN)ccc2c1ccc(c2)c1cc(C(=O)N)cnc1
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C19H17N3O2/c20-8-15-7-17-16-3-1-11(5-12(16)2-4-18(17)24-15)13-6-14(19(21)23)10-22-9-13/h1-6,9-10,15H,7-8,20H2,(H2,21,23)
• InChIKey: QEQNAGQWSPNGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]pyridine-3-carboxamide
• 别名: 5-[2-(aminomethyl)-1,2-dihydronaphtho[2,1-b]furan-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.561911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5797466
• LogD (pH = 7.4): -0.49222592
• Log P: 1.3879163
• 摩尔折射率: 91.9587 cm^3
• 极化性: 37.68706 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3