N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 436510
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(cc(oc1CC)C(=O)NCc1nc(sc1)N)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C16H22N4O2S/c1-2-13-11(9-20-5-3-4-6-20)7-14(22-13)15(21)18-8-12-10-23-16(17)19-12/h7,10H,2-6,8-9H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: XLKSUNXGHIAGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1166447
• LogD (pH = 7.4): 0.6871163
• Log P: 1.4971486
• 摩尔折射率: 91.6539 cm^3
• 极化性: 34.030148 Å^3
• 极化表面积: 84.39 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.95
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6