N-[1-(methylcarbamoyl)cyclohexyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 836926
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)NC2(C(=O)NC)CCCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-19-17(23)18(5-3-2-4-6-18)20-16(22)14-11-15(25-13-14)12-21-7-9-24-10-8-21/h11,13H,2-10,12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: YHJLANSETJYXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methylcarbamoyl)cyclohexyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[1-(methylcarbamoyl)cyclohexyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{1-[(methylamino)carbonyl]cyclohexyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.006387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42226854
• LogD (pH = 7.4): 0.74664456
• Log P: 0.75283957
• 摩尔折射率: 93.8987 cm^3
• 极化性: 35.98866 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.71
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5