2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 567518
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(nc(sc1)CCNC(=O)c1oc(c(c1)CN1CCCC1)CC)C(=O)O
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-2-14-12(10-21-7-3-4-8-21)9-15(25-14)17(22)19-6-5-16-20-13(11-26-16)18(23)24/h9,11H,2-8,10H2,1H3,(H,19,22)(H,23,24)
• InChIKey: UYLRWJQJVJXWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)-1,3-thiazole-4-carboxylic acid
• 别名: 2-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}ethyl)-1,3-thiazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.176044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8169038
• LogD (pH = 7.4): -0.87492144
• Log P: -0.8175465
• 摩尔折射率: 98.913 cm^3
• 极化性: 37.14699 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.45
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 8