2-[(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 644219
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C17H24N2O4/c1-19(8-5-13-6-9-23-10-7-13)17(22)14-3-2-4-15(11-14)18-12-16(20)21/h2-4,11,13,18H,5-10,12H2,1H3,(H,20,21)
• InChIKey: PNOMYLYHRYHEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• 摩尔折射率: 89.1797 cm^3
• 极化性: 33.226097 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.4156091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6167034
• LogD (pH = 7.4): -2.1831996
• Log P: 0.3539371

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.31