2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide

• ChemBase编号: 321559
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(Nc1c(c(NC(=O)CN(C)C)ccc1)C)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1C)NC(=O)CN(C)C)Cc1ccco1
• InChI: InChI=1S/C19H26N4O4/c1-14-16(20-18(25)13-22(2)3)7-4-8-17(14)21-19(26)23(9-10-24)12-15-6-5-11-27-15/h4-8,11,24H,9-10,12-13H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: RIAREUJOLTZULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide
• 别名: N~1~-[3-({[(2-furylmethyl)(2-hydroxyethyl)amino]carbonyl}amino)-2-methylphenyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.040749
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6095122
• LogD (pH = 7.4): 0.8615057
• Log P: 1.0620108
• 摩尔折射率: 106.0201 cm^3
• 极化性: 38.988453 Å^3
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 8