N-(cyclobutylmethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 712863
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-9-16(10-14(2)19-13)18(21)20(11-15-5-3-6-15)12-17-7-4-8-22-17/h9-10,15,17H,3-8,11-12H2,1-2H3
• InChIKey: SVQAYOIJZCQYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-(cyclobutylmethyl)-2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8876053
• LogD (pH = 7.4): 1.9590477
• Log P: 1.9600412
• 摩尔折射率: 86.7536 cm^3
• 极化性: 33.442844 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5