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

• ChemBase编号: 711783
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: s1c(C2N(CC(=O)OCC)CCC2)ccc1C(=O)NCCn1cncc1
• Canonical SMILES: CCOC(=O)CN1CCCC1c1ccc(s1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-25-17(23)12-22-9-3-4-14(22)15-5-6-16(26-15)18(24)20-8-11-21-10-7-19-13-21/h5-7,10,13-14H,2-4,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: LXBCIZSDYQNSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2839014
• LogD (pH = 7.4): 1.3053769
• Log P: 1.3874565
• 摩尔折射率: 100.0038 cm^3
• 极化性: 38.271183 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9