3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid

• ChemBase编号: 532108
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(C(=O)NC(C(=O)O)Cc2nc[nH]c2)cc(oc1)CN1CCOCC1
• Canonical SMILES: OC(=O)C(NC(=O)c1coc(c1)CN1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O5/c21-15(19-14(16(22)23)6-12-7-17-10-18-12)11-5-13(25-9-11)8-20-1-3-24-4-2-20/h5,7,9-10,14H,1-4,6,8H2,(H,17,18)(H,19,21)(H,22,23)
• InChIKey: HAMHAIFKXWARGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}propanoic acid
• 别名: N-[5-(4-morpholinylmethyl)-3-furoyl]histidine

理论计算性质

JChem

• Acid pKa: 3.1982892
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2000241
• LogD (pH = 7.4): -2.7304525
• Log P: -2.0750265
• 摩尔折射率: 87.6157 cm^3
• 极化性: 33.31971 Å^3
• 极化表面积: 120.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.71
• LOG S: -1.59
• 极化表面积: 120.69 Å^2
• 可自由旋转的化学键: 7