N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 428715
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)OC)(CC=C)O
• InChI: InChI=1S/C21H23N3O3S/c1-4-9-21(26,10-5-2)14-22-19(25)18-13-28-20-23-17(12-24(18)20)15-7-6-8-16(11-15)27-3/h4-8,11-13,26H,1-2,9-10,14H2,3H3,(H,22,25)
• InChIKey: NAPMWDVNYSCCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.191457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9946215
• LogD (pH = 7.4): 2.9962082
• Log P: 2.9962285
• 摩尔折射率: 122.2799 cm^3
• 极化性: 43.14924 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 3.93
• LOG S: -5.41
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8