2-methoxy-N-[3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 633411
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1)NCCN1CCOCC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C16H24N4O4/c1-23-12-15(21)18-13-3-2-4-14(11-13)19-16(22)17-5-6-20-7-9-24-10-8-20/h2-4,11H,5-10,12H2,1H3,(H,18,21)(H2,17,19,22)
• InChIKey: MJQHXODZLZAEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-({[2-(morpholin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-[3-({[(2-morpholin-4-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.659436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.78692967
• LogD (pH = 7.4): -0.05990461
• Log P: -0.03518039
• 摩尔折射率: 92.9044 cm^3
• 极化性: 34.50303 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 0.13
• LOG S: -3.07
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7