N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 513602
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2csc3n2cc(n3)c2cccc(c2)OC)CC1
• InChI: InChI=1S/C19H21N3O3S/c1-24-12-19(6-7-19)11-20-17(23)16-10-26-18-21-15(9-22(16)18)13-4-3-5-14(8-13)25-2/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,20,23)
• InChIKey: SETCTKHDUFCRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.002513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1822999
• LogD (pH = 7.4): 2.1838858
• Log P: 2.183906
• 摩尔折射率: 111.4584 cm^3
• 极化性: 39.301327 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7