N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 768634
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H23N3O3S/c1-11(2)17-19-12(3)15(25-17)16(22)20-13-6-4-8-21(10-13)18(23)14-7-5-9-24-14/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,20,22)
• InChIKey: DVYZFZPKHRJFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2-furoyl)-3-piperidinyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.968894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9622184
• LogD (pH = 7.4): 1.962275
• Log P: 1.9622759
• 摩尔折射率: 95.8221 cm^3
• 极化性: 36.01773 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4