[7-(2-methyl-1H-imidazol-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine

• ChemBase编号: 744320
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(c[nH]c1C)c1cc2c(c3c(OC(C3)CN)cc2)cc1
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1c[nH]c(n1)C
• InChI: InChI=1S/C17H17N3O/c1-10-19-9-16(20-10)12-2-4-14-11(6-12)3-5-17-15(14)7-13(8-18)21-17/h2-6,9,13H,7-8,18H2,1H3,(H,19,20)
• InChIKey: IBZWXEUAGCKXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2-methyl-1H-imidazol-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• IUPAC传统名: [7-(2-methyl-1H-imidazol-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• 别名: 1-[7-(2-methyl-1H-imidazol-4-yl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methanamine

理论计算性质

JChem

• Acid pKa: 14.208985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7477173
• LogD (pH = 7.4): 0.21589045
• Log P: 2.1453934
• 摩尔折射率: 82.0607 cm^3
• 极化性: 34.381744 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2