N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 317679
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)scnc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1scnc1)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O4S/c1-27-20-9-16(4-5-19(20)29-18-6-8-28-14-18)12-25(13-17-3-2-7-23-10-17)22(26)21-11-24-15-30-21/h2-5,7,9-11,15,18H,6,8,12-14H2,1H3
• InChIKey: RVWWTIKCPULSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8073727
• LogD (pH = 7.4): 1.8786187
• Log P: 1.8796281
• 摩尔折射率: 113.5271 cm^3
• 极化性: 43.486725 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -3.29
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7