2-amino-4-(oxolan-3-yl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile

• ChemBase编号: 364382
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nc2c(c1C1COCC1)CCCCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCOC1)CCCCCC2
• InChI: InChI=1S/C16H21N3O/c17-9-13-15(11-7-8-20-10-11)12-5-3-1-2-4-6-14(12)19-16(13)18/h11H,1-8,10H2,(H2,18,19)
• InChIKey: BIILYJDCXWRVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(oxolan-3-yl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(oxolan-3-yl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(tetrahydrofuran-3-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6087046
• LogD (pH = 7.4): 2.6478631
• Log P: 2.6483865
• 摩尔折射率: 79.9591 cm^3
• 极化性: 29.817116 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.81
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 1