2-[(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 843245
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1ccccc1NCC(=O)O)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-4-19(5-2)11-10-18(3)16(22)13-8-6-7-9-14(13)17-12-15(20)21/h6-9,17H,4-5,10-12H2,1-3H3,(H,20,21)
• InChIKey: LAULIXLAIKHHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(2-{[[2-(diethylamino)ethyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7408535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1337006
• LogD (pH = 7.4): -1.1341977
• Log P: -1.1276938
• 摩尔折射率: 88.7245 cm^3
• 极化性: 32.923897 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.4
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 9