ethyl 2-[2-(5-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate

• ChemBase编号: 777688
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: s1c(C2N(CC(=O)OCC)CCC2)ccc1C(=O)NCCCn1cncc1
• Canonical SMILES: CCOC(=O)CN1CCCC1c1ccc(s1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H26N4O3S/c1-2-26-18(24)13-23-11-3-5-15(23)16-6-7-17(27-16)19(25)21-8-4-10-22-12-9-20-14-22/h6-7,9,12,14-15H,2-5,8,10-11,13H2,1H3,(H,21,25)
• InChIKey: KKCUEPVHBVESJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(5-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[2-(5-{[3-(imidazol-1-yl)propyl]carbamoyl}thiophen-2-yl)pyrrolidin-1-yl]acetate
• 别名: ethyl {2-[5-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-thienyl]-1-pyrrolidinyl}acetate

理论计算性质

JChem

• Acid pKa: 13.953419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34247807
• LogD (pH = 7.4): 1.3640453
• Log P: 1.4474163
• 摩尔折射率: 104.8692 cm^3
• 极化性: 40.104046 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10