2-[(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 719136
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccccc1NCC(=O)O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-8-9-15(26-14)13-22(11-10-21(2)3)19(25)16-6-4-5-7-17(16)20-12-18(23)24/h4-9,20H,10-13H2,1-3H3,(H,23,24)
• InChIKey: XDVBQIXJSQGKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 4.211239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43334275
• LogD (pH = 7.4): 0.42537475
• Log P: 0.4487588
• 摩尔折射率: 105.7861 cm^3
• 极化性: 39.25788 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: 0.7
• LOG S: -2.53
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 9