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

• ChemBase编号: 383456
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(Cc2occc2)CCC1)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-16(18(23)24)26-15(20-12)6-7-19-17(22)13-4-2-8-21(10-13)11-14-5-3-9-25-14/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,19,22)(H,23,24)
• InChIKey: RMXPCTXBUFSXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0415118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4962702
• LogD (pH = 7.4): -1.5176874
• Log P: -1.4960608
• 摩尔折射率: 97.4176 cm^3
• 极化性: 37.344696 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7