N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 483149
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1ccc(CC(=O)NC)cc1)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)14-17-7-9-20(10-8-17)25-22(28)24-15-18-5-4-6-19(13-18)16-26-11-2-3-12-26/h4-10,13H,2-3,11-12,14-16H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: MBGPRPGRALTMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)benzyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.535559
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0882399
• LogD (pH = 7.4): 0.35819298
• Log P: 2.2272358
• 摩尔折射率: 113.2172 cm^3
• 极化性: 42.666115 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7