2-[(3-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 787734
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(CNC(=O)c2cc(NCC(=O)O)ccc2)N(C)C)c(ccs1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-7-8-25-17(12)15(21(2)3)10-20-18(24)13-5-4-6-14(9-13)19-11-16(22)23/h4-9,15,19H,10-11H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: QQTOFPKBNFLASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0712476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5612414
• LogD (pH = 7.4): -0.5457174
• Log P: -0.512582
• 摩尔折射率: 100.5445 cm^3
• 极化性: 37.41815 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8