methyl 5-[4-({[(1R)-1-carbamoylethyl]amino}methyl)phenoxymethyl]furan-2-carboxylate

• ChemBase编号: 673468
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(oc(cc1)COc1ccc(CN[C@@H](C(=O)N)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc(cc1)CN[C@@H](C(=O)N)C
• InChI: InChI=1S/C17H20N2O5/c1-11(16(18)20)19-9-12-3-5-13(6-4-12)23-10-14-7-8-15(24-14)17(21)22-2/h3-8,11,19H,9-10H2,1-2H3,(H2,18,20)/t11-/m1/s1
• InChIKey: RDMOEGLZJJFBEE-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-({[(1R)-1-carbamoylethyl]amino}methyl)phenoxymethyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[4-({[(1R)-1-carbamoylethyl]amino}methyl)phenoxymethyl]furan-2-carboxylate
• 别名: methyl 5-{[4-({[(1R)-2-amino-1-methyl-2-oxoethyl]amino}methyl)phenoxy]methyl}-2-furoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.757178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2844723
• LogD (pH = 7.4): 0.44268036
• Log P: 1.3219261
• 摩尔折射率: 87.0762 cm^3
• 极化性: 33.869053 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 9