2-({3-[(2-methoxyethyl)(thiophen-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 683876
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: C(=O)(N(Cc1cscc1)CCOC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1cscc1
• InChI: InChI=1S/C17H20N2O4S/c1-23-7-6-19(11-13-5-8-24-12-13)17(22)14-3-2-4-15(9-14)18-10-16(20)21/h2-5,8-9,12,18H,6-7,10-11H2,1H3,(H,20,21)
• InChIKey: BFYGAPSSHHVQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2-methoxyethyl)(thiophen-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(2-methoxyethyl)(thiophen-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(2-methoxyethyl)(3-thienylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3468597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.077949636
• LogD (pH = 7.4): -1.58146
• Log P: 0.9724405
• 摩尔折射率: 93.9701 cm^3
• 极化性: 34.858646 Å^3
• 极化表面积: 78.87 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: 2.12
• LOG S: -3.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9