(2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine

• ChemBase编号: 5132
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: COc1ccc(cc1)C(=O)c1s/c(=N\c2ccc(OC)cc2)/[nH]c1N
• Canonical SMILES: COc1ccc(cc1)/N=c\1/[nH]c(c(s1)C(=O)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)
• InChIKey: XQKUGFIWKSKCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine
• IUPAC传统名: (2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-3H-1,3-thiazol-4-amine
• 别名: {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE

登记号

• PubChem SID: 160968562; 99443959
• PubChem CID: 399618

理论计算性质

JChem

• Acid pKa: 10.839849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1729228
• LogD (pH = 7.4): 3.1806517
• Log P: 3.1808965
• 摩尔折射率: 110.5685 cm^3
• 极化性: 37.484997 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -3.87
• 溶解度: 4.85e-02 g/l

详细说明

DrugBank - DB07488

Drug information: experimental