N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 444965
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C26H28N4O4S/c1-28(25(32)23-7-4-13-34-23)22(16-18-5-3-6-20(15-18)33-2)19-8-10-29(11-9-19)24(31)21-17-30-12-14-35-26(30)27-21/h3-7,12-15,17,19,22H,8-11,16H2,1-2H3
• InChIKey: QZNGQPGDHBJYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0210142
• LogD (pH = 7.4): 3.0210454
• Log P: 3.021046
• 摩尔折射率: 145.1149 cm^3
• 极化性: 50.28071 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 1.83
• LOG S: -4.89
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6