4-methoxy-N-methyl-3-({[2-methyl-1-(morpholin-4-yl)propan-2-yl]carbamoyl}amino)benzamide

• ChemBase编号: 860646
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)NC(CN1CCOCC1)(C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC(CN1CCOCC1)(C)C)OC
• InChI: InChI=1S/C18H28N4O4/c1-18(2,12-22-7-9-26-10-8-22)21-17(24)20-14-11-13(16(23)19-3)5-6-15(14)25-4/h5-6,11H,7-10,12H2,1-4H3,(H,19,23)(H2,20,21,24)
• InChIKey: OAOFVRUDZRVVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-({[2-methyl-1-(morpholin-4-yl)propan-2-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-({[2-methyl-1-(morpholin-4-yl)propan-2-yl]carbamoyl}amino)benzamide
• 别名: 3-({[(1,1-dimethyl-2-morpholin-4-ylethyl)amino]carbonyl}amino)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.784114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7465182
• LogD (pH = 7.4): 0.42918906
• Log P: 0.5150276
• 摩尔折射率: 101.0833 cm^3
• 极化性: 37.955215 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 0.71
• LOG S: -2.46
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6