2-({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 552764
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-20(27)13-24-19-8-2-1-7-18(19)21(28)25(14-16-5-3-9-22-11-16)15-17-6-4-10-23-12-17/h1-12,24H,13-15H2,(H,26,27)
• InChIKey: WHMWMBCWKAMTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[bis(pyridin-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[bis(pyridin-3-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5343037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30023888
• LogD (pH = 7.4): -1.2329947
• Log P: 0.5338914
• 摩尔折射率: 106.1196 cm^3
• 极化性: 39.571495 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.57
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 8