4-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 770125
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(c(c2cc3c(c4c(OC(C4)CN)cc3)cc2)ccnc1OC)C#N
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C20H17N3O2/c1-24-20-18(11-22)16(6-7-23-20)12-2-4-15-13(8-12)3-5-19-17(15)9-14(10-21)25-19/h2-8,14H,9-10,21H2,1H3
• InChIKey: XMIXERNFOCYHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-(aminomethyl)-1,2-dihydronaphtho[2,1-b]furan-7-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13533403
• LogD (pH = 7.4): 0.949994
• Log P: 2.8301585
• 摩尔折射率: 95.3786 cm^3
• 极化性: 39.22208 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.45
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3