N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 712749
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1Sc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N3O2S/c1-10(2)15-17-14(18-21-15)9-19(3)16(20)13-8-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: TUOMMRYTJQGVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.397177
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1069317
• LogD (pH = 7.4): 3.1069317
• Log P: 3.1069317
• 摩尔折射率: 88.1011 cm^3
• 极化性: 33.220158 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4