N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 781052
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(nc(sc1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H17N3O3S/c1-12-21-14(11-25-12)17(22)20-10-13-6-5-9-19-18(13)24-16-8-4-3-7-15(16)23-2/h3-9,11H,10H2,1-2H3,(H,20,22)
• InChIKey: LUCDRDNUIVISHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6590846
• LogD (pH = 7.4): 2.6591434
• Log P: 2.6591442
• 摩尔折射率: 94.7834 cm^3
• 极化性: 36.125668 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.89
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5