N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 350203
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C21H24N2O3/c1-12-7-8-16-14(3)20(26-18(16)9-12)21(24)23(5)11-17-15(4)19(25-6)13(2)10-22-17/h7-10H,11H2,1-6H3
• InChIKey: BYQLNQUTFXFZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8840919
• LogD (pH = 7.4): 3.777776
• Log P: 3.8346496
• 摩尔折射率: 102.2099 cm^3
• 极化性: 39.496758 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4