5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 544291
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O2/c1-14-9-15(11-19-10-14)18(22)21(13-17-6-4-8-23-17)12-16-5-2-3-7-20-16/h2-3,5,7,9-11,17H,4,6,8,12-13H2,1H3
• InChIKey: WLQYKZSVXQKCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5414094
• LogD (pH = 7.4): 1.5734316
• Log P: 1.5738488
• 摩尔折射率: 88.0023 cm^3
• 极化性: 33.734688 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5