2-[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]acetic acid

• ChemBase编号: 528494
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: c1(cscc1)CN(CC(=O)O)CC1OCCC1
• Canonical SMILES: OC(=O)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C12H17NO3S/c14-12(15)8-13(6-10-3-5-17-9-10)7-11-2-1-4-16-11/h3,5,9,11H,1-2,4,6-8H2,(H,14,15)
• InChIKey: JFDKATLGXRYYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]acetic acid
• IUPAC传统名: [(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]acetic acid
• 别名: [(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.61506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7760735
• LogD (pH = 7.4): -1.07886
• Log P: -0.7828679
• 摩尔折射率: 66.0458 cm^3
• 极化性: 25.756071 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6