N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 741836
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N(C(=O)C1OCCCC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CCCCO1)Cc1ccncc1
• InChI: InChI=1S/C18H22N2O2S/c1-14-5-6-16(23-14)13-20(12-15-7-9-19-10-8-15)18(21)17-4-2-3-11-22-17/h5-10,17H,2-4,11-13H2,1H3
• InChIKey: QFJXRLWNYVEVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.932394
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9856808
• LogD (pH = 7.4): 3.093661
• Log P: 3.0952806
• 摩尔折射率: 91.6145 cm^3
• 极化性: 35.340046 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: 1.76
• LOG S: -1.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5