N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 782396
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H28N4O3/c1-19(2,3)17(12-23-5-4-20-14-23)21-18(24)15-10-16(26-13-15)11-22-6-8-25-9-7-22/h4-5,10,13-14,17H,6-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: UBZZOCGVEIOIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.007067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55730456
• LogD (pH = 7.4): 1.3464221
• Log P: 1.4197031
• 摩尔折射率: 99.7942 cm^3
• 极化性: 38.20202 Å^3
• 极化表面积: 72.53 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7