N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]oxane-4-carboxamide

• ChemBase编号: 601840
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: N(C(=O)C1CCOCC1)(Cc1c(cc(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)C1CCOCC1)C(C)C)OC
• InChI: InChI=1S/C19H29NO5/c1-13(2)20(19(21)14-6-8-25-9-7-14)12-15-10-17(23-4)18(24-5)11-16(15)22-3/h10-11,13-14H,6-9,12H2,1-5H3
• InChIKey: KKLRWINIGHEEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]oxane-4-carboxamide
• 别名: N-isopropyl-N-(2,4,5-trimethoxybenzyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8629113
• LogD (pH = 7.4): 1.8629119
• Log P: 1.8629119
• 摩尔折射率: 96.1796 cm^3
• 极化性: 37.484825 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7