2-[(furan-3-ylmethyl)(methyl)amino]-2-(4-methanesulfonylphenyl)acetic acid

• ChemBase编号: 564972
• 分子式: C15H17NO5S
• 平均质量: 323.36418
• 单一同位素质量: 323.08274365
• SMILES: S(=O)(=O)(c1ccc(C(N(Cc2cocc2)C)C(=O)O)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)S(=O)(=O)C)C(=O)O)Cc1cocc1
• InChI: InChI=1S/C15H17NO5S/c1-16(9-11-7-8-21-10-11)14(15(17)18)12-3-5-13(6-4-12)22(2,19)20/h3-8,10,14H,9H2,1-2H3,(H,17,18)
• InChIKey: NTHIGUHNCQLNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-3-ylmethyl)(methyl)amino]-2-(4-methanesulfonylphenyl)acetic acid
• IUPAC传统名: [(furan-3-ylmethyl)(methyl)amino](4-methanesulfonylphenyl)acetic acid
• 别名: [(3-furylmethyl)(methyl)amino][4-(methylsulfonyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6356678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64170456
• LogD (pH = 7.4): -2.006386
• Log P: -0.13671516
• 摩尔折射率: 81.5602 cm^3
• 极化性: 32.218063 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.82
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6