2-{4-[(dimethylcarbamoyl)amino]phenyl}-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 561943
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C(=O)(Nc1ccc(C(N2CCSCC2)C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C(C(=O)O)N1CCSCC1)C
• InChI: InChI=1S/C15H21N3O3S/c1-17(2)15(21)16-12-5-3-11(4-6-12)13(14(19)20)18-7-9-22-10-8-18/h3-6,13H,7-10H2,1-2H3,(H,16,21)(H,19,20)
• InChIKey: JGLHAOTXEOKZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylcarbamoyl)amino]phenyl}-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: {4-[(dimethylcarbamoyl)amino]phenyl}(thiomorpholin-4-yl)acetic acid
• 别名: (4-{[(dimethylamino)carbonyl]amino}phenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0778859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4106545
• LogD (pH = 7.4): -1.4331273
• Log P: -1.4104809
• 摩尔折射率: 89.1238 cm^3
• 极化性: 33.62341 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.56
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4