N-(4-{[(4-methoxypyridin-2-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 556511
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3nccc(c3)OC)C)cc2)c(occ1)C
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H21N3O4/c1-14-19(9-11-28-14)20(25)23-16-6-4-15(5-7-16)21(26)24(2)13-17-12-18(27-3)8-10-22-17/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: VLAIJERHUWYMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(4-methoxypyridin-2-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[(4-methoxypyridin-2-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-(4-{[[(4-methoxypyridin-2-yl)methyl](methyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.213287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8253047
• LogD (pH = 7.4): 2.1276944
• Log P: 2.133531
• 摩尔折射率: 106.5231 cm^3
• 极化性: 39.31763 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6