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

• ChemBase编号: 530208
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C(=O)(NCC1OCCC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C14H18N2O4/c17-13(18)9-15-11-4-1-3-10(7-11)14(19)16-8-12-5-2-6-20-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,19)(H,17,18)
• InChIKey: GBPKPEZLQZREQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3216672
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2961538
• LogD (pH = 7.4): -2.821981
• Log P: -0.31535813
• 摩尔折射率: 74.5662 cm^3
• 极化性: 27.73199 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 0.81
• LOG S: -1.92
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6