N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 695032
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3S/c1-13-21-16(11-26-13)19(23)22(10-15-3-2-6-20-8-15)9-14-4-5-17-18(7-14)25-12-24-17/h2-8,11H,9-10,12H2,1H3
• InChIKey: ZTPQFERCSRHCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-N-(3-pyridinylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2212
• LogD (pH = 7.4): 2.292444
• Log P: 2.2934535
• 摩尔折射率: 97.0421 cm^3
• 极化性: 37.17673 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.63
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5