2-({3-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 731549
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NCC(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-2-13-23(14-7-10-17-8-4-3-5-9-17)21(26)18-11-6-12-19(15-18)22-16-20(24)25/h2-6,8-9,11-12,15,22H,1,13-14,16H2,(H,24,25)
• InChIKey: GACBSSMYKZRQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[allyl(3-phenylprop-2-yn-1-yl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.362657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4168416
• LogD (pH = 7.4): -0.098782204
• Log P: 2.4585357
• 摩尔折射率: 100.6154 cm^3
• 极化性: 37.787254 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9