4-chloro-N,N-diethyl-3-{[(morpholin-2-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 335684
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: C(=O)(c1cc(NC(=O)NCC2OCCNC2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCC1OCCNC1)Cl)CC
• InChI: InChI=1S/C17H25ClN4O3/c1-3-22(4-2)16(23)12-5-6-14(18)15(9-12)21-17(24)20-11-13-10-19-7-8-25-13/h5-6,9,13,19H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,24)
• InChIKey: MAZANFMFTJNMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-{[(morpholin-2-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-{[(morpholin-2-ylmethyl)carbamoyl]amino}benzamide
• 别名: 4-chloro-N,N-diethyl-3-({[(morpholin-2-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.022879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5077444
• LogD (pH = 7.4): 0.20143087
• Log P: 1.1936029
• 摩尔折射率: 99.1373 cm^3
• 极化性: 37.340557 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.46
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6