3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 838398
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N(Cc1ccsc1)CC1CCCO1)C
• InChI: InChI=1S/C16H20N2O3S/c1-11-15(12(2)21-17-11)16(19)18(8-13-5-7-22-10-13)9-14-4-3-6-20-14/h5,7,10,14H,3-4,6,8-9H2,1-2H3
• InChIKey: YSSWBORYYSQNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8902099
• LogD (pH = 7.4): 1.8902191
• Log P: 1.8902192
• 摩尔折射率: 86.0861 cm^3
• 极化性: 31.999342 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5