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

• ChemBase编号: 536445
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(22(28)24-20-10-6-7-17(13-20)14-21(23)27)15-18-8-2-3-9-19(18)16-26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H2,23,27)(H,24,28)
• InChIKey: JELXPTADYACKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98965114
• LogD (pH = 7.4): 0.5883168
• Log P: 2.2272358
• 摩尔折射率: 113.2172 cm^3
• 极化性: 42.666092 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 1.1
• LOG S: -2.91
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7