6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 737036
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H20N2O4/c1-13-9-15(21)10-17(24-13)18(22)20(12-16-6-4-8-23-16)11-14-5-2-3-7-19-14/h2-3,5,7,9-10,16H,4,6,8,11-12H2,1H3
• InChIKey: HXPSFRRJQQHHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0504788
• LogD (pH = 7.4): 1.0679226
• Log P: 1.0681499
• 摩尔折射率: 90.8637 cm^3
• 极化性: 34.11557 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.23
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5