N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 839959
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H17N3O3S/c1-20(10-11-4-5-12-13(9-11)19-23-18-12)17(21)16-7-6-15(24-16)14-3-2-8-22-14/h4-7,9,14H,2-3,8,10H2,1H3
• InChIKey: WKOGWHDUHZMJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7323961
• LogD (pH = 7.4): 2.7323961
• Log P: 2.7323961
• 摩尔折射率: 91.0715 cm^3
• 极化性: 35.100647 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4