2-[4-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)morpholin-3-yl]acetic acid

• ChemBase编号: 841185
• 分子式: C14H22N2O6S
• 平均质量: 346.39928
• 单一同位素质量: 346.11985743
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(CC(=O)O)COCC2)cc1)C)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O6S/c1-15(23(2,19)20)8-12-3-4-13(22-12)9-16-5-6-21-10-11(16)7-14(17)18/h3-4,11H,5-10H2,1-2H3,(H,17,18)
• InChIKey: QFWIDATYEISULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)morpholin-3-yl]acetic acid
• 别名: {4-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5297928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3026745
• LogD (pH = 7.4): -3.8712165
• Log P: -3.298078
• 摩尔折射率: 82.8127 cm^3
• 极化性: 33.08128 Å^3
• 极化表面积: 100.29 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: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -4.65
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 6