N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 437206
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(=O)(N1C(CC(=O)NCC)COCC1)c1oc(cc1)Cn1cncc1
• Canonical SMILES: CCNC(=O)CC1COCCN1C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H22N4O4/c1-2-19-16(22)9-13-11-24-8-7-21(13)17(23)15-4-3-14(25-15)10-20-6-5-18-12-20/h3-6,12-13H,2,7-11H2,1H3,(H,19,22)
• InChIKey: YIWRFDZRZKOFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetamide
• 别名: N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.984433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1152067
• LogD (pH = 7.4): -0.6506218
• Log P: -0.58903074
• 摩尔折射率: 90.6585 cm^3
• 极化性: 34.205986 Å^3
• 极化表面积: 89.6 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: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.81
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6