N-cyclohexyl-N-(pyridin-2-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 738084
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)C1OCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)C1CCCCO1
• InChI: InChI=1S/C18H26N2O2/c21-18(17-11-5-7-13-22-17)20(16-9-2-1-3-10-16)14-15-8-4-6-12-19-15/h4,6,8,12,16-17H,1-3,5,7,9-11,13-14H2
• InChIKey: SRROIJGFAWIZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-2-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-2-ylmethyl)oxane-2-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-2-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.93797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6751359
• LogD (pH = 7.4): 2.6925805
• Log P: 2.6928077
• 摩尔折射率: 85.5477 cm^3
• 极化性: 33.80861 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4