N-[(3-methoxyphenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 466692
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H19N3O2S/c1-4-8-20(12-14-6-5-7-15(11-14)23-3)17(22)16-13(2)19-18-21(16)9-10-24-18/h4-7,9-11H,1,8,12H2,2-3H3
• InChIKey: QUBPLJUIXITKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4398494
• LogD (pH = 7.4): 2.440656
• Log P: 2.4406662
• 摩尔折射率: 107.0917 cm^3
• 极化性: 35.82032 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6