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

• ChemBase编号: 793659
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)nnsc1
• Canonical SMILES: O=C(c1nnsc1)N(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C13H15N3O2S2/c17-13(12-9-20-15-14-12)16(6-10-3-5-19-8-10)7-11-2-1-4-18-11/h3,5,8-9,11H,1-2,4,6-7H2
• InChIKey: YBAWZFALRMSXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1693301
• LogD (pH = 7.4): 2.1693304
• Log P: 2.1693304
• 摩尔折射率: 78.8289 cm^3
• 极化性: 29.481476 Å^3
• 极化表面积: 55.32 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: 1.12
• LOG S: -2.42
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5