5-ethyl-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 609467
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1C(=O)NCCCC1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H27N3O3/c1-2-15-13(12-21-9-5-6-10-21)11-16(24-15)18(23)20-14-7-3-4-8-19-17(14)22/h11,14H,2-10,12H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1
• InChIKey: YYADRCLJKNMTGN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.486593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4480209
• LogD (pH = 7.4): 0.3250208
• Log P: 1.134126
• 摩尔折射率: 92.8722 cm^3
• 极化性: 35.195316 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5