2-methoxy-N-{2-methyl-3-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 548551
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O3/c1-16-17(23-19(26)14-28-2)8-7-9-18(16)24-20(27)22-15-21(10-3-4-11-21)25-12-5-6-13-25/h7-9H,3-6,10-15H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: QLZOKUISWKUBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-methyl-3-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{2-methyl-3-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-methoxy-N-{2-methyl-3-[({[(1-pyrrolidin-1-ylcyclopentyl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.814783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0079068
• LogD (pH = 7.4): 0.26542407
• Log P: 2.3810096
• 摩尔折射率: 112.7149 cm^3
• 极化性: 42.172306 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.43
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7