N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hept-6-ynamide

• ChemBase编号: 415030
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N(C(=O)CCCCC#C)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C#CCCCCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N2O2/c1-2-3-4-5-11-18(21)20(15-17-10-8-13-22-17)14-16-9-6-7-12-19-16/h1,6-7,9,12,17H,3-5,8,10-11,13-15H2
• InChIKey: SCHVLBZPYLIIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hept-6-ynamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hept-6-ynamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)hept-6-ynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.077896
• LogD (pH = 7.4): 2.0953536
• Log P: 2.095581
• 摩尔折射率: 85.94 cm^3
• 极化性: 33.43998 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9