2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 795658
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H18N2O2S2/c1-11-16-14(10-21-11)15(18)17(7-12-4-6-20-9-12)8-13-3-2-5-19-13/h4,6,9-10,13H,2-3,5,7-8H2,1H3
• InChIKey: ZJVHETUBIHRMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3624473
• LogD (pH = 7.4): 2.3624501
• Log P: 2.3624501
• 摩尔折射率: 84.18 cm^3
• 极化性: 32.030933 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5