2-[(3-{[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 717702
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CN(CC(N(C(=O)c1cccc(c1)NCC(=O)O)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)14-18(15-8-5-4-6-9-15)23(3)20(26)16-10-7-11-17(12-16)21-13-19(24)25/h4-12,18,21H,13-14H2,1-3H3,(H,24,25)
• InChIKey: QNUIMJRCFVOTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[2-(dimethylamino)-1-phenylethyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.1337278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7614295
• LogD (pH = 7.4): -0.7628738
• Log P: -0.71227425
• 摩尔折射率: 103.5101 cm^3
• 极化性: 38.818275 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.38
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8