N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide

• ChemBase编号: 559010
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N[C@H]1CC=CC[C@H]1C(=O)N)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-16-13(12-22(5-2)6-3)11-17(25-16)19(24)21-15-10-8-7-9-14(15)18(20)23/h7-8,11,14-15H,4-6,9-10,12H2,1-3H3,(H2,20,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: PGXKWDCRVLIOTG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-4-[(diethylamino)methyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.319175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.144135
• LogD (pH = 7.4): 0.6299999
• Log P: 1.4939635
• 摩尔折射率: 100.1765 cm^3
• 极化性: 37.50846 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.45
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 8